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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:47 UTC

Update Date

2021-09-14 14:57:39 UTC

HMDB ID

HMDB0061105

Secondary Accession Numbers

HMDB61105

Metabolite Identification

Common Name

ortho-hydroxyrosiglitazone

Description

ortho-hydroxyrosiglitazone 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 07091309182D          

 26 28  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0061105
     RDKit          3D
ortho-hydroxyrosiglitazone
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0523   -1.4020    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.6486    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.1396   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.8838    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.3690   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.2385   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.6823   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.5461   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.9488    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7808    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.5612    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    0.6866    1.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    0.9930   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    1.1872   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.9665   -1.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    0.7684   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.7333   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.5128    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6433    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    0.4578    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.6377    0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710    1.6321    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    2.5533   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.4511   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.3848   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2927   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -2.4856    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -1.0179    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -1.2456    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.2819   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7964   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.1920    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.4363    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.1528   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.9248   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.8381    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -1.5512    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    1.4004    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.7492   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0461    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -0.2766    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.7160    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.3890   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    3.1758   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.9207   -2.4624 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  2  0
 16 17  1  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
 19  6  1  0
 25 20  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END


  Mrv0541 07091309182D          

 26 28  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061105

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4S/c1-21(16-14(22)3-2-8-19-16)9-10-25-13-6-4-12(5-7-13)11-15-17(23)20-18(24)26-15/h2-8,15,22H,9-11H2,1H3,(H,20,23,24)

> <INCHI_KEY>
KQXWMUFVDAFGPU-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4S

> <MOLECULAR_WEIGHT>
373.426

> <EXACT_MASS>
373.109626801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72545338093767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-[(4-{2-[(3-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.142367069699641

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.462922678770735

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.814274363305127

> <JCHEM_PKA_STRONGEST_BASIC>
6.711527875002458

> <JCHEM_POLAR_SURFACE_AREA>
95.25000000000001

> <JCHEM_REFRACTIVITY>
100.0925

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-[(4-{2-[(3-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-5H-1,3-thiazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061105
     RDKit          3D
ortho-hydroxyrosiglitazone
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0523   -1.4020    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.6486    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.1396   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.8838    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.3690   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.2385   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.6823   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.5461   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.9488    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7808    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.5612    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    0.6866    1.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    0.9930   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    1.1872   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.9665   -1.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    0.7684   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.7333   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.5128    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6433    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    0.4578    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.6377    0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710    1.6321    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    2.5533   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.4511   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.3848   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2927   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -2.4856    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -1.0179    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -1.2456    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.2819   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7964   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.1920    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.4363    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.1528   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.9248   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.8381    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -1.5512    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    1.4004    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.7492   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0461    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -0.2766    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.7160    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.3890   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    3.1758   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.9207   -2.4624 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  2  0
 16 17  1  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
 19  6  1  0
 25 20  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.088   4.755   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104   6.220   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -0.564   6.220   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.377   4.279   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.009   7.466   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -2.580   4.755   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   14                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    2   19                                                       
CONECT    9   10   21                                                       
CONECT   10    9   25                                                       
CONECT   11   12   15                                                       
CONECT   12    4    5   11                                                  
CONECT   13    6    7   25                                                  
CONECT   14    3   16   22                                                  
CONECT   15   11   17   26                                                  
CONECT   16   14   19   21                                                  
CONECT   17   15   20   23                                                  
CONECT   18   20   24   26                                                  
CONECT   19    8   16                                                       
CONECT   20   17   18                                                       
CONECT   21    1    9   16                                                  
CONECT   22   14                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   10   13                                                       
CONECT   26   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0061105
HETATM    1  C1  UNL     1       4.052  -1.402   1.649  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.865  -0.649   0.382  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.836  -1.140  -0.483  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.465  -0.884   0.150  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.458  -1.369  -0.711  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.880  -1.239  -0.337  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.911  -1.682  -1.123  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.247  -1.546  -0.738  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.568  -0.949   0.468  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.961  -0.781   0.886  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.519   0.561   0.496  1.00  0.00           C  
HETATM   12  S1  UNL     1      -7.247   0.687   1.038  1.00  0.00           S  
HETATM   13  C10 UNL     1      -7.909   0.993  -0.593  1.00  0.00           C  
HETATM   14  O2  UNL     1      -9.107   1.187  -0.915  1.00  0.00           O  
HETATM   15  N2  UNL     1      -6.791   0.966  -1.425  1.00  0.00           N  
HETATM   16  C11 UNL     1      -5.661   0.768  -0.955  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.481   0.733  -1.766  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.515  -0.513   1.239  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.212  -0.643   0.868  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.714   0.458   0.156  1.00  0.00           C  
HETATM   21  N3  UNL     1       5.802   0.638   0.967  1.00  0.00           N  
HETATM   22  C15 UNL     1       6.671   1.632   0.834  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.506   2.553  -0.160  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.442   2.451  -1.021  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.555   1.385  -0.837  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.490   1.293  -1.704  1.00  0.00           O  
HETATM   27  H1  UNL     1       3.913  -2.486   1.442  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.267  -1.018   2.337  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.071  -1.246   2.041  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.914  -2.282  -0.444  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.844  -0.796  -1.502  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.334   0.192   0.411  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.463  -1.436   1.111  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.678  -2.153  -2.073  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.015  -1.925  -1.408  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.991  -0.838   1.991  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.626  -1.551   0.443  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.989   1.400   0.999  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.509   0.749  -2.756  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.746  -0.046   2.180  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.411  -0.277   1.522  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.504   1.716   1.504  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.211   3.389  -0.294  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.308   3.176  -1.806  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.287   1.921  -2.462  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   20
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   18
CONECT   10   11   36   37
CONECT   11   12   16   38
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   41
CONECT   20   21   21   25
CONECT   21   22
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26
CONECT   26   45
END

HMDB0061105
     RDKit          3D
ortho-hydroxyrosiglitazone
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0523   -1.4020    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.6486    0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.1396   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.8838    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.3690   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.2385   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.6823   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.5461   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.9488    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7808    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.5612    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    0.6866    1.0380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9093    0.9930   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    1.1872   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.9665   -1.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    0.7684   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.7333   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.5128    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -0.6433    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    0.4578    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.6377    0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710    1.6321    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    2.5533   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.4511   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.3848   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2927   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -2.4856    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -1.0179    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -1.2456    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.2819   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.7964   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.1920    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.4363    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.1528   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.9248   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.8381    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -1.5512    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    1.4004    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.7492   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -0.0461    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -0.2766    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.7160    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.3890   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    3.1758   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.9207   -2.4624 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  2  0
 16 17  1  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
 19  6  1  0
 25 20  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉N₃O₄S

Average Molecular Weight

373.426

Monoisotopic Molecular Weight

373.109626801

IUPAC Name

4-hydroxy-5-[(4-{2-[(3-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one

Traditional Name

4-hydroxy-5-[(4-{2-[(3-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-5H-1,3-thiazol-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H19N3O4S/c1-21(16-14(22)3-2-8-19-16)9-10-25-13-6-4-12(5-7-13)11-15-17(23)20-18(24)26-15/h2-8,15,22H,9-11H2,1H3,(H,20,23,24)

InChI Key

KQXWMUFVDAFGPU-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
Dialkylarylamine
Alkyl aryl ether
Aminopyridine
Hydroxypyridine
Monocyclic benzene moiety
Pyridine
Imidolactam
Heteroaromatic compound
Meta-thiazoline
Carbonic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061105)
Liver (HMDB: HMDB0061105)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061105)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061105)

Cellular substructure

Cytoplasm (HMDB: HMDB0061105)
Membrane (HMDB: HMDB0061105)

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	0.13 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	38.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.724	31661259
DarkChem	[M-H]-	180.836	31661259
DeepCCS	[M+H]+	184.923	30932474
DeepCCS	[M-H]-	182.565	30932474
DeepCCS	[M-2H]-	216.122	30932474
DeepCCS	[M+Na]+	191.695	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ortho-hydroxyrosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=C(O)C=CC=N1	4234.2	Standard polar	33892256
ortho-hydroxyrosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=C(O)C=CC=N1	3342.2	Standard non polar	33892256
ortho-hydroxyrosiglitazone	CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=C(O)C=CC=N1	3471.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ortho-hydroxyrosiglitazone,1TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)N=C2O[Si](C)(C)C)C=C1)C1=NC=CC=C1O	3448.5	Semi standard non polar	33892256
ortho-hydroxyrosiglitazone,1TMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=NC=CC=C1O[Si](C)(C)C	3529.8	Semi standard non polar	33892256
ortho-hydroxyrosiglitazone,2TMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)N=C2O[Si](C)(C)C)C=C1)C1=NC=CC=C1O[Si](C)(C)C	3450.4	Semi standard non polar	33892256
ortho-hydroxyrosiglitazone,1TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)N=C2O[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC=C1O	3677.9	Semi standard non polar	33892256
ortho-hydroxyrosiglitazone,1TBDMS,isomer #2	CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=NC=CC=C1O[Si](C)(C)C(C)(C)C	3742.0	Semi standard non polar	33892256
ortho-hydroxyrosiglitazone,2TBDMS,isomer #1	CN(CCOC1=CC=C(CC2SC(=O)N=C2O[Si](C)(C)C(C)(C)C)C=C1)C1=NC=CC=C1O[Si](C)(C)C(C)(C)C	3794.8	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 - ortho-hydroxyrosiglitazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-4932000000-7da5f4e50b59ced3de23	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ortho-hydroxyrosiglitazone GC-MS (2 TMS) - 70eV, Positive	splash10-0ue9-4692150000-00d6fad719ebbe3a8e5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ortho-hydroxyrosiglitazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ortho-hydroxyrosiglitazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 10V, Positive-QTOF	splash10-00di-0219000000-9ee1246f5606ccba338c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 20V, Positive-QTOF	splash10-0udi-0925000000-f2f1a0547338d02c0277	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 40V, Positive-QTOF	splash10-0a70-1910000000-5d149c7a5cc9dd4d2862	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 10V, Negative-QTOF	splash10-00di-0229000000-0ff802c62bbd3068bda8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 20V, Negative-QTOF	splash10-0ukc-6897000000-69fdd4c434bd3e0ba13a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 40V, Negative-QTOF	splash10-0006-9400000000-bca081c8bd3472d80bfc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 10V, Negative-QTOF	splash10-00di-0249000000-d04dabe572ac1289c09d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 20V, Negative-QTOF	splash10-006x-6439000000-7c379ffdf2b141c6831f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 40V, Negative-QTOF	splash10-0006-9100000000-b942da07d15082e7d035	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 10V, Positive-QTOF	splash10-00di-0509000000-b4dd5bd16cdf97320c49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 20V, Positive-QTOF	splash10-0uk9-0529000000-2e508890ecaecaa5e4b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ortho-hydroxyrosiglitazone 40V, Positive-QTOF	splash10-0kar-0911000000-9c742637b9b75e231d32	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

100995317

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 ortho-hydroxyrosiglitazone (HMDB0061105)

MOL for HMDB0061105 (ortho-hydroxyrosiglitazone)

3D MOL for HMDB0061105 (ortho-hydroxyrosiglitazone)

3D SDF for HMDB0061105 (ortho-hydroxyrosiglitazone)

3D-SDF for HMDB0061105 (ortho-hydroxyrosiglitazone)

PDB for HMDB0061105 (ortho-hydroxyrosiglitazone)

3D PDB for HMDB0061105 (ortho-hydroxyrosiglitazone)

SMILES for HMDB0061105 (ortho-hydroxyrosiglitazone)

INCHI for HMDB0061105 (ortho-hydroxyrosiglitazone)

Structure for HMDB0061105 (ortho-hydroxyrosiglitazone)

3D Structure for HMDB0061105 (ortho-hydroxyrosiglitazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra