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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:49:29 UTC

Update Date

2021-09-26 23:13:18 UTC

HMDB ID

HMDB0257136

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Reglitazar

Description

3-hydroxy-4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-4,5-dihydro-1,2-oxazol-5-one belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. 3-hydroxy-4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-4,5-dihydro-1,2-oxazol-5-one is a drug. Based on a literature review very few articles have been published on 3-hydroxy-4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-4,5-dihydro-1,2-oxazol-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Reglitazar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Reglitazar is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241519412D          

 29 32  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -6.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543   -6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -7.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -6.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0257136
     RDKit          3D
Reglitazar
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.1897    3.4340    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.0074   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    1.4402   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.1690   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -0.7709   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -0.3707   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502   -1.2873   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.6125   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.0304   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -2.0929   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.0794   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.0382   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.2522   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.3306    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.5252    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7866    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    1.2904    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.5694    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.6637    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.3990    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -1.0842   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.3657   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.2518   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    0.5493   -0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181   -0.6800   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -1.6710   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.8479   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.1648    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -0.4404    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.5379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    4.1119   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    3.7585   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    0.6658   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9798   -0.9970   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -3.3298   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -4.0648   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -2.3950   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5476   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.2675   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.4151    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.1564    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.2512    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.9563    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -1.1304    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -2.4987    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -1.4518   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    1.4331   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.1369   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.9117    0.2184 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 12  2  2  0
 29 16  1  0
 10  5  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
M  END

  Mrv1533004241519412D          

 29 32  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -6.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543   -6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -7.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -6.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257136

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)

> <INCHI_KEY>
QBQLYIISSRXYKL-UHFFFAOYSA-N

> <FORMULA>
C22H20N2O5

> <MOLECULAR_WEIGHT>
392.411

> <EXACT_MASS>
392.137221752

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.363894798147385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-1,2-oxazolidine-3,5-dione

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.3978654190000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.00128378055432

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64674774333757

> <JCHEM_PKA_STRONGEST_BASIC>
0.9330642554586324

> <JCHEM_POLAR_SURFACE_AREA>
90.66

> <JCHEM_REFRACTIVITY>
114.5666

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reglitazar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257136
     RDKit          3D
Reglitazar
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.1897    3.4340    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.0074   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    1.4402   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.1690   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -0.7709   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -0.3707   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502   -1.2873   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.6125   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.0304   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -2.0929   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.0794   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.0382   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.2522   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.3306    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.5252    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7866    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    1.2904    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.5694    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.6637    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.3990    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -1.0842   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.3657   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.2518   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    0.5493   -0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181   -0.6800   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -1.6710   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.8479   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.1648    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -0.4404    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.5379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    4.1119   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    3.7585   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    0.6658   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9798   -0.9970   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -3.3298   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -4.0648   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -2.3950   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5476   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.2675   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.4151    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.1564    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.2512    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.9563    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -1.1304    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -2.4987    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -1.4518   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    1.4331   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.1369   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.9117    0.2184 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 12  2  2  0
 29 16  1  0
 10  5  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.381  -5.640   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.906  -7.105   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.366  -7.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.890  -5.640   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.460  -8.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.087  -9.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.182 -11.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650 -10.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.024  -9.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.929  -8.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.990  -6.195   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.455  -5.719   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.600  -6.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.064  -6.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.209  -7.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.888  -8.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.424  -9.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.279  -8.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.033  -9.841   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.713 -11.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.743 -12.492   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.275 -12.331   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      14.973 -13.825   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      13.467 -13.505   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.306 -11.973   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.972 -11.203   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0257136
HETATM    1  C1  UNL     1      -3.190   3.434   0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.461   2.007  -0.005  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.638   1.440  -0.109  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.533   0.169  -0.407  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.645  -0.771  -0.599  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.955  -0.371  -0.479  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.950  -1.287  -0.667  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.686  -2.612  -0.976  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.376  -3.030  -1.100  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.385  -2.093  -0.907  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.215  -0.079  -0.496  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.513   1.038  -0.253  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.024   1.252  -0.238  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.585   1.331   1.190  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.769   1.525   1.399  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.860   0.787   1.105  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.122   1.290   1.439  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.257   0.569   1.159  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.222  -0.664   0.548  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.466  -1.399   0.267  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.055  -1.084  -1.091  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.357   0.366  -1.158  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.559   1.252  -1.542  1.00  0.00           O  
HETATM   24  N2  UNL     1       7.691   0.549  -0.714  1.00  0.00           N  
HETATM   25  O4  UNL     1       8.318  -0.680  -0.683  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.439  -1.671  -1.093  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.721  -2.848  -1.412  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.986  -1.165   0.218  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.820  -0.440   0.497  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.145   3.538   1.437  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.957   4.112  -0.071  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.214   3.758  -0.058  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.142   0.666  -0.238  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.980  -0.997  -0.579  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.492  -3.330  -1.122  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.165  -4.065  -1.341  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.340  -2.395  -0.998  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.511   0.548  -0.878  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.862   2.267  -0.673  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.912   0.415   1.769  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.163   2.156   1.709  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.156   2.251   1.916  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.237   0.956   1.416  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.220  -1.130   1.034  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.338  -2.499   0.320  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.447  -1.452  -1.922  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.175   1.433  -0.443  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.950  -2.137  -0.265  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.873  -0.912   0.218  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   12   12
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   37
CONECT   11   12
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   17   29
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   28
CONECT   20   21   44   45
CONECT   21   22   26   46
CONECT   22   23   23   24
CONECT   24   25   47
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   29   48
CONECT   29   49
END

HMDB0257136
     RDKit          3D
Reglitazar
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.1897    3.4340    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.0074   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    1.4402   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.1690   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -0.7709   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -0.3707   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9502   -1.2873   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.6125   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.0304   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -2.0929   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.0794   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.0382   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.2522   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.3306    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.5252    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7866    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    1.2904    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.5694    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.6637    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.3990    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -1.0842   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.3657   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    1.2518   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    0.5493   -0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181   -0.6800   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -1.6710   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.8479   -1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.1648    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -0.4404    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    3.5379    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    4.1119   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    3.7585   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    0.6658   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9798   -0.9970   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -3.3298   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -4.0648   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -2.3950   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    0.5476   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.2675   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.4151    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.1564    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.2512    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.9563    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -1.1304    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -2.4987    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -1.4518   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    1.4331   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -2.1369   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.9117    0.2184 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 12  2  2  0
 29 16  1  0
 10  5  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JTT 501	MeSH
JTT-501	MeSH

Chemical Formula

C₂₂H₂₀N₂O₅

Average Molecular Weight

392.411

Monoisotopic Molecular Weight

392.137221752

IUPAC Name

4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-1,2-oxazolidine-3,5-dione

Traditional Name

reglitazar

CAS Registry Number

Not Available

SMILES

CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)

InChI Key

QBQLYIISSRXYKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
2,4,5-trisubstituted 1,3-oxazole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Oxazolidinedione
Monocyclic benzene moiety
Oxazolidinone
Benzenoid
1,3-dicarbonyl compound
Isoxazolidine
Heteroaromatic compound
Carboxylic acid salt
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
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 (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0257136)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	3.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	0.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.57 m³·mol⁻¹	ChemAxon
Polarizability	41.36 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	190.941	30932474
DeepCCS	[M-H]-	188.584	30932474
DeepCCS	[M-2H]-	222.757	30932474
DeepCCS	[M+Na]+	198.45	30932474
AllCCS	[M+H]+	194.9	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.1	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reglitazar	CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1	4492.0	Standard polar	33892256
Reglitazar	CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1	3654.5	Standard non polar	33892256
Reglitazar	CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1	3685.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reglitazar,1TMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	3604.6	Semi standard non polar	33892256
Reglitazar,1TMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	3434.3	Standard non polar	33892256
Reglitazar,1TMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	4496.2	Standard polar	33892256
Reglitazar,1TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C(C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	3787.5	Semi standard non polar	33892256
Reglitazar,1TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C(C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	3655.3	Standard non polar	33892256
Reglitazar,1TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC3C(=O)ON([Si](C)(C)C(C)(C)C)C3=O)C=C2)N=C(C2=CC=CC=C2)O1	4496.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reglitazar GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3973000000-837fbd2e4f4fb0ec5cd8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reglitazar GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04971

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

135728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154000

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Reglitazar (HMDB0257136)

MOL for HMDB0257136 (Reglitazar)

3D MOL for HMDB0257136 (Reglitazar)

3D SDF for HMDB0257136 (Reglitazar)

3D-SDF for HMDB0257136 (Reglitazar)

PDB for HMDB0257136 (Reglitazar)

3D PDB for HMDB0257136 (Reglitazar)

SMILES for HMDB0257136 (Reglitazar)

INCHI for HMDB0257136 (Reglitazar)

Structure for HMDB0257136 (Reglitazar)

3D Structure for HMDB0257136 (Reglitazar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra