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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:10 UTC

Update Date

2021-09-26 22:58:01 UTC

HMDB ID

HMDB0247996

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Description

5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione, also known as 5-(4-(2-(5-methyl-2-phenyl-4-oxazolyl)-2-hydroxyethoxy)benzyl)-2,4-thiazolidinedione, 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. Based on a literature review very few articles have been published on 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 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


  Mrv1652309112103092D          

 30 33  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
    8.8380   -5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -3.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -4.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1728   -5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575   -5.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054   -5.5018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    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  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

HMDB0247996
     RDKit          3D
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3032    4.2656    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.8271    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.8102   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    0.6679   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.6542   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -0.8003   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -2.0729   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -3.1895   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -3.0174   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.7664   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.9937    0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    2.3258    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    3.1014    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.7969    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    2.1875    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    1.4286   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.5498   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.3955    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.4814    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.2463    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -2.2034    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.6042   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -0.2411    0.7757 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599   -0.7338    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   -0.1378    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995   -1.9125    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -2.5484   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -3.8160   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.0912   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.1970   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    4.3742   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    4.7279    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    4.7810   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    0.0620   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -2.2070   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -4.1951   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -3.9189   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -1.6233    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    3.8252   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    3.7566    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    2.7915    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.5437    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.0146    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.5780    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6631    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.0107   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -1.3010   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.2775   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.6463   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.0919   -2.1014 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 12  2  2  0
 30 17  1  0
 10  5  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv1652309112103092D          

 30 33  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
    8.8380   -5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -3.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -4.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1728   -5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575   -5.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054   -5.5018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    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  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247996

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N=C(O1)C1=CC=CC=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5S/c1-13-19(23-21(29-13)15-5-3-2-4-6-15)17(25)12-28-16-9-7-14(8-10-16)11-18-20(26)24-22(27)30-18/h2-10,17-18,25H,11-12H2,1H3,(H,24,26,27)

> <INCHI_KEY>
YVQKIDLSVHRBGZ-UHFFFAOYSA-N

> <FORMULA>
C22H20N2O5S

> <MOLECULAR_WEIGHT>
424.47

> <EXACT_MASS>
424.109292926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.035465806883124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.283677335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65614986605437

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613582480219428

> <JCHEM_PKA_STRONGEST_BASIC>
0.1937430353205397

> <JCHEM_POLAR_SURFACE_AREA>
101.66000000000001

> <JCHEM_REFRACTIVITY>
122.20439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247996
     RDKit          3D
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3032    4.2656    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.8271    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.8102   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    0.6679   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.6542   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -0.8003   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -2.0729   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -3.1895   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -3.0174   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.7664   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.9937    0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    2.3258    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    3.1014    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.7969    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    2.1875    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    1.4286   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.5498   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.3955    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.4814    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.2463    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -2.2034    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.6042   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -0.2411    0.7757 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599   -0.7338    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   -0.1378    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995   -1.9125    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -2.5484   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -3.8160   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.0912   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.1970   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    4.3742   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    4.7279    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    4.7810   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    0.0620   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -2.2070   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -4.1951   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -3.9189   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -1.6233    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    3.8252   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    3.7566    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    2.7915    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.5437    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.0146    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.5780    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6631    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.0107   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -1.3010   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.2775   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.6463   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.0919   -2.1014 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 12  2  2  0
 30 17  1  0
 10  5  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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      16.498  -9.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.973  -7.900   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.068  -6.654   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      18.513  -7.900   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      18.989  -9.365   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.454  -9.841   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      17.743 -10.270   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       8.166  -3.658   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   30                                                  
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   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23                                                       
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247996
HETATM    1  C1  UNL     1      -4.303   4.266   0.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.931   2.827   0.096  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.723   1.810  -0.143  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.057   0.668  -0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.632  -0.654  -0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.960  -0.800  -0.560  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.513  -2.073  -0.752  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.716  -3.189  -0.609  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.384  -3.017  -0.278  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.835  -1.766  -0.088  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.799   0.994   0.288  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.679   2.326   0.377  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.461   3.101   0.708  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.691   3.797   1.900  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.285   2.188   0.953  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.044   1.429  -0.187  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.113   0.550  -0.079  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.847   0.395   1.074  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.896  -0.481   1.144  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.255  -1.246   0.053  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.362  -2.203   0.050  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.677  -1.604  -0.367  1.00  0.00           C  
HETATM   23  S1  UNL     1       6.157  -0.241   0.776  1.00  0.00           S  
HETATM   24  C19 UNL     1       7.860  -0.734   0.981  1.00  0.00           C  
HETATM   25  O4  UNL     1       8.709  -0.138   1.660  1.00  0.00           O  
HETATM   26  N2  UNL     1       8.000  -1.913   0.217  1.00  0.00           N  
HETATM   27  C20 UNL     1       6.793  -2.548  -0.088  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.617  -3.816  -0.135  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.518  -1.091  -1.104  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.446  -0.197  -1.181  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.375   4.374  -0.171  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.141   4.728   1.082  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.703   4.781  -0.706  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.610   0.062  -0.679  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.555  -2.207  -1.010  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.132  -4.195  -0.755  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.787  -3.919  -0.173  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.805  -1.623   0.168  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.248   3.825  -0.102  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.906   3.757   2.497  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.601   2.791   1.234  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.536   1.544   1.830  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.539   1.015   1.920  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.452  -0.578   2.064  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.459  -2.663   1.041  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.134  -3.011  -0.674  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.734  -1.301  -1.410  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.948  -2.277  -0.094  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.724  -1.646  -2.009  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.881  -0.092  -2.101  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   12   12
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   38
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   18   18   30
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   29
CONECT   21   22   45   46
CONECT   22   23   27   47
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   48
CONECT   27   28   28
CONECT   29   30   30   49
CONECT   30   50
END

HMDB0247996
     RDKit          3D
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.3032    4.2656    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.8271    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.8102   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    0.6679   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.6542   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -0.8003   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -2.0729   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -3.1895   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -3.0174   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.7664   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.9937    0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    2.3258    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    3.1014    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    3.7969    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    2.1875    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    1.4286   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.5498   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.3955    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.4814    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.2463    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -2.2034    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.6042   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -0.2411    0.7757 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599   -0.7338    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   -0.1378    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995   -1.9125    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -2.5484   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -3.8160   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.0912   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -0.1970   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    4.3742   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    4.7279    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    4.7810   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    0.0620   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -2.2070   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -4.1951   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -3.9189   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -1.6233    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    3.8252   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    3.7566    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    2.7915    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.5437    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.0146    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.5780    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.6631    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.0107   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -1.3010   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.2775   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.6463   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.0919   -2.1014 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 12  2  2  0
 30 17  1  0
 10  5  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(4-(2-(5-Methyl-2-phenyl-4-oxazolyl)-2-hydroxyethoxy)benzyl)-2,4-thiazolidinedione	HMDB

Chemical Formula

C₂₂H₂₀N₂O₅S

Average Molecular Weight

424.47

Monoisotopic Molecular Weight

424.109292926

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=C(N=C(O1)C1=CC=CC=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

InChI Identifier

InChI=1S/C22H20N2O5S/c1-13-19(23-21(29-13)15-5-3-2-4-6-15)17(25)12-28-16-9-7-14(8-10-16)11-18-20(26)24-22(27)30-18/h2-10,17-18,25H,11-12H2,1H3,(H,24,26,27)

InChI Key

YVQKIDLSVHRBGZ-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
Thiazolidinedione
Monocyclic benzene moiety
Benzenoid
Dicarboximide
Thiazolidine
Heteroaromatic compound
Carbonic acid derivative
Secondary alcohol
Thiocarbamic acid derivative
Azacycle
Oxacycle
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxygen compound
Aromatic alcohol
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)

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	2.85	ALOGPS
logP	3.28	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.2 m³·mol⁻¹	ChemAxon
Polarizability	44.04 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]+	192.207	30932474
DeepCCS	[M-H]-	189.849	30932474
DeepCCS	[M-2H]-	223.24	30932474
DeepCCS	[M+Na]+	198.39	30932474
AllCCS	[M+H]+	201.2	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione	CC1=C(N=C(O1)C1=CC=CC=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1	5142.9	Standard polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione	CC1=C(N=C(O1)C1=CC=CC=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1	3714.8	Standard non polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione	CC1=C(N=C(O1)C1=CC=CC=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1	3863.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C)C3=O)C=C2)O[Si](C)(C)C)N=C(C2=CC=CC=C2)O1	3822.1	Semi standard non polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C)C3=O)C=C2)O[Si](C)(C)C)N=C(C2=CC=CC=C2)O1	3634.9	Standard non polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C)C3=O)C=C2)O[Si](C)(C)C)N=C(C2=CC=CC=C2)O1	4726.6	Standard polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TBDMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[Si](C)(C)C(C)(C)C)N=C(C2=CC=CC=C2)O1	4226.1	Semi standard non polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TBDMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[Si](C)(C)C(C)(C)C)N=C(C2=CC=CC=C2)O1	4021.5	Standard non polar	33892256
5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione,2TBDMS,isomer #1	CC1=C(C(COC2=CC=C(CC3SC(=O)N([Si](C)(C)C(C)(C)C)C3=O)C=C2)O[Si](C)(C)C(C)(C)C)N=C(C2=CC=CC=C2)O1	4702.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-1912000000-5063e87c32e65e6672fd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 10V, Positive-QTOF	splash10-0a6r-0000900000-163978127666c751dc2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 20V, Positive-QTOF	splash10-0a6r-0955700000-360d3de5292222d4507a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 40V, Positive-QTOF	splash10-0arc-4900000000-f1ac8f675a1d6cfb1a93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 10V, Negative-QTOF	splash10-00di-0222900000-2ef9e503c4a0f5a2680e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 20V, Negative-QTOF	splash10-0006-9420000000-38dc81724eaddcbe381c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 40V, Negative-QTOF	splash10-0006-9300000000-3c1fea578f6f3a2bbb7c	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128440

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 5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (HMDB0247996)

MOL for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

3D MOL for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

3D SDF for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

3D-SDF for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

PDB for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

3D PDB for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

SMILES for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

INCHI for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

Structure for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

3D Structure for HMDB0247996 (5-[[4-[2-Hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra