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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:48:40 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259293

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Troglitazone glucuronide

Description

3,4,5-trihydroxy-6-{[2-({4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}methyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[2-({4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}methyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Troglitazone glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Troglitazone glucuronide 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


  Mrv1652309112123482D          

 43 47  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  3 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END

HMDB0259293
     RDKit          3D
TROGLITAZONE GLUCURONIDE
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.4829   -1.5515    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.8762    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.1795    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0838    2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    0.4585    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.3821   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.3257   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3548   -2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.9621   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.6518   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -1.1991   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.9384   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9440   -0.2270   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.1682   -3.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3203    0.8070   -3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4376   -0.1617   -4.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -0.8586   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5752   -1.9681   -2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -1.2500    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -1.9908    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409   -1.9849    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -3.3102   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    1.0692   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    2.3656   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.0688    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    3.4398    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.6836   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.6392    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    1.2887    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.9585   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.6136   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    0.5913    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969    0.2300    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -1.2171    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166   -1.3938    0.1884 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3502   -1.0924    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965   -1.0040    2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171   -0.9782    2.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -1.5358    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -2.2406    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.9209    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.2607    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.1724    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9507   -0.1384   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9341   -3.9267    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    0.4753   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.3204   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    3.0178   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.9211   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    3.3383    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    3.8930    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    4.0660    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.3884   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.6599   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.9719   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3617    0.8326    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    0.5222   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476   -1.9207   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1379    1.5184    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
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 25 26  1  0
 25 27  1  0
 27 28  1  0
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 29 30  2  0
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 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 39 40  2  0
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 25 43  1  0
  9  2  1  0
 21 11  1  0
 42 29  1  0
 43  5  1  0
 39 34  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 13 54  1  0
 16 55  1  0
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 18 57  1  0
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 21 60  1  0
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 27 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 38 76  1  0
 41 77  1  0
 42 78  1  0
M  END


  Mrv1652309112123482D          

 43 47  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2615   -5.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259293

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)

> <INCHI_KEY>
NUTWTXPQUHCSIQ-UHFFFAOYSA-N

> <FORMULA>
C30H35NO11S

> <MOLECULAR_WEIGHT>
617.67

> <EXACT_MASS>
617.193082125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.15965451231296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-({4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}methyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.5474109023333327

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.613603321620353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4190411104018525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270164347736

> <JCHEM_POLAR_SURFACE_AREA>
181.08

> <JCHEM_REFRACTIVITY>
153.00320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxymethyl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259293
     RDKit          3D
TROGLITAZONE GLUCURONIDE
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.4829   -1.5515    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2133   -0.3257   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1044   -1.6518   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.540  -2.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.817  -3.616   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.356  -3.562   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.172  -4.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.711  -4.814   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.527  -6.120   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.804  -7.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.265  -7.534   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.449  -6.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.620  -8.786   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.160  -8.732   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.021  -7.456   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.494  -6.009   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.501  -7.880   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.555  -9.419   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.832 -10.280   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      12.108  -9.946   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
CONECT   20   12                                                            
CONECT   21   11                                                            
CONECT   22    5                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25    3                                                       
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0259293
HETATM    1  C1  UNL     1      -3.483  -1.551   2.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.652  -0.876   1.129  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.535  -0.180   1.551  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.151  -0.084   2.979  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.740   0.459   0.623  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.083   0.382  -0.707  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.213  -0.326  -1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.497  -0.355  -2.585  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.008  -0.962  -0.197  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.104  -1.652  -0.585  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.423  -1.199  -0.697  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.760  -0.938  -2.014  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.944  -0.227  -2.134  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.276   0.168  -3.511  1.00  0.00           C  
HETATM   15  O3  UNL     1      -8.320   0.807  -3.751  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.438  -0.162  -4.551  1.00  0.00           O  
HETATM   17  C13 UNL     1      -8.082  -0.859  -1.387  1.00  0.00           C  
HETATM   18  O5  UNL     1      -8.575  -1.968  -2.072  1.00  0.00           O  
HETATM   19  C14 UNL     1      -7.759  -1.250   0.001  1.00  0.00           C  
HETATM   20  O6  UNL     1      -8.772  -1.991   0.618  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.441  -1.985   0.042  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.543  -3.310  -0.354  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.220   1.069  -1.702  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.249   2.366  -1.091  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.021   2.069   0.167  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.171   3.440   0.861  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.430   1.684  -0.222  1.00  0.00           C  
HETATM   28  O8  UNL     1       3.308   1.639   0.856  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.634   1.289   0.650  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.160   0.959  -0.581  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.496   0.614  -0.760  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.361   0.591   0.316  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.797   0.230   0.187  1.00  0.00           C  
HETATM   34  C26 UNL     1       9.090  -1.217   0.404  1.00  0.00           C  
HETATM   35  S1  UNL     1      10.917  -1.394   0.188  1.00  0.00           S  
HETATM   36  C27 UNL     1      11.350  -1.092   1.893  1.00  0.00           C  
HETATM   37  O9  UNL     1      12.496  -1.004   2.357  1.00  0.00           O  
HETATM   38  N1  UNL     1      10.117  -0.978   2.572  1.00  0.00           N  
HETATM   39  C28 UNL     1       9.032  -1.536   1.870  1.00  0.00           C  
HETATM   40  O10 UNL     1       8.072  -2.241   2.342  1.00  0.00           O  
HETATM   41  C29 UNL     1       6.841   0.921   1.549  1.00  0.00           C  
HETATM   42  C30 UNL     1       5.517   1.261   1.728  1.00  0.00           C  
HETATM   43  O11 UNL     1       0.401   1.172   1.037  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.879  -2.527   1.775  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.332  -0.852   2.379  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.974  -1.759   3.077  1.00  0.00           H  
HETATM   47  H4  UNL     1      -1.860   0.533   3.571  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.071  -1.124   3.383  1.00  0.00           H  
HETATM   49  H6  UNL     1      -0.122   0.337   3.073  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.579  -0.439  -3.199  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.185  -1.210  -2.841  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.964   0.621  -2.832  1.00  0.00           H  
HETATM   53  H10 UNL     1      -5.416  -0.164  -0.229  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.742   0.747  -1.586  1.00  0.00           H  
HETATM   55  H12 UNL     1      -6.043   0.573  -5.138  1.00  0.00           H  
HETATM   56  H13 UNL     1      -8.951  -0.138  -1.330  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.276  -2.006  -3.021  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.598  -0.310   0.615  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.705  -2.918   0.231  1.00  0.00           H  
HETATM   60  H17 UNL     1      -6.143  -1.956   1.132  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.934  -3.927   0.086  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.676   0.475  -1.979  1.00  0.00           H  
HETATM   63  H20 UNL     1      -0.841   1.320  -2.587  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.604   3.018  -0.794  1.00  0.00           H  
HETATM   65  H22 UNL     1       0.936   2.921  -1.770  1.00  0.00           H  
HETATM   66  H23 UNL     1       1.858   3.338   1.727  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.205   3.893   1.084  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.718   4.066   0.094  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.814   2.388  -0.984  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.435   0.660  -0.695  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.479   0.972  -1.437  1.00  0.00           H  
HETATM   72  H29 UNL     1       6.887   0.357  -1.727  1.00  0.00           H  
HETATM   73  H30 UNL     1       9.362   0.833   0.923  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.202   0.522  -0.820  1.00  0.00           H  
HETATM   75  H32 UNL     1       8.548  -1.921  -0.212  1.00  0.00           H  
HETATM   76  H33 UNL     1       9.976  -0.525   3.523  1.00  0.00           H  
HETATM   77  H34 UNL     1       7.545   0.899   2.396  1.00  0.00           H  
HETATM   78  H35 UNL     1       5.138   1.518   2.722  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   47   48   49
CONECT    5    6    6   43
CONECT    6    7   23
CONECT    7    8    9    9
CONECT    8   50   51   52
CONECT    9   10
CONECT   10   11
CONECT   11   12   21   53
CONECT   12   13
CONECT   13   14   17   54
CONECT   14   15   15   16
CONECT   16   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60
CONECT   22   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   43
CONECT   26   66   67   68
CONECT   27   28   69   70
CONECT   28   29
CONECT   29   30   30   42
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   41
CONECT   33   34   73   74
CONECT   34   35   39   75
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   76
CONECT   39   40   40
CONECT   41   42   42   77
CONECT   42   78
END

HMDB0259293
     RDKit          3D
TROGLITAZONE GLUCURONIDE
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.4829   -1.5515    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.8762    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.1795    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0838    2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    0.4585    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.3821   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.3257   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3548   -2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -0.9621   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -1.6518   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -1.1991   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.9384   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9440   -0.2270   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.1682   -3.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3203    0.8070   -3.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4376   -0.1617   -4.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -0.8586   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5752   -1.9681   -2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593   -1.2500    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -1.9908    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409   -1.9849    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -3.3102   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    1.0692   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    2.3656   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.0688    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    3.4398    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.6836   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.6392    0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    1.2887    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.9585   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.6136   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    0.5913    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969    0.2300    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -1.2171    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166   -1.3938    0.1884 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3502   -1.0924    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965   -1.0040    2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171   -0.9782    2.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -1.5358    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -2.2406    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    0.9209    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.2607    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.1724    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -2.5269    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.8516    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -1.7586    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.5329    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.1236    3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    0.3366    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -0.4388   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.2101   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.6211   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164   -0.1638   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415    0.7468   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    0.5735   -5.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9507   -0.1384   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2762   -2.0059   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5981   -0.3100    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7046   -2.9180    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -1.9555    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -3.9267    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    0.4753   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.3204   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    3.0178   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.9211   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    3.3383    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    3.8930    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    4.0660    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.3884   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.6599   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    0.9719   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    0.3565   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617    0.8326    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    0.5222   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476   -1.9207   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757   -0.5250    3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.8989    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    1.5184    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
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  7  8  1  0
  7  9  2  0
  9 10  1  0
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  6 23  1  0
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  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
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 34 75  1  0
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 42 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[2-({4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}methyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₅NO₁₁S

Average Molecular Weight

617.67

Monoisotopic Molecular Weight

617.193082125

IUPAC Name

6-{[2-({4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}methyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxymethyl}-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C

InChI Identifier

InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)

InChI Key

NUTWTXPQUHCSIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Phenol ether
Thiazolidinedione
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Thiazolidine
Dicarboximide
Thiocarbamic acid derivative
Secondary alcohol
Carbonic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.19	ALOGPS
logP	3.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153 m³·mol⁻¹	ChemAxon
Polarizability	63.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.792	30932474
DeepCCS	[M-H]-	229.397	30932474
DeepCCS	[M-2H]-	262.636	30932474
DeepCCS	[M+Na]+	237.704	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TROGLITAZONE GLUCURONIDE	CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C	5968.2	Standard polar	33892256
TROGLITAZONE GLUCURONIDE	CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C	4796.1	Standard non polar	33892256
TROGLITAZONE GLUCURONIDE	CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C	5368.5	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 - Troglitazone glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troglitazone glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-05	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

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

85445763

PDB ID

Not Available

ChEBI ID

143510

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 Troglitazone glucuronide (HMDB0259293)

MOL for HMDB0259293 (Troglitazone glucuronide)

3D MOL for HMDB0259293 (Troglitazone glucuronide)

3D SDF for HMDB0259293 (Troglitazone glucuronide)

3D-SDF for HMDB0259293 (Troglitazone glucuronide)

PDB for HMDB0259293 (Troglitazone glucuronide)

3D PDB for HMDB0259293 (Troglitazone glucuronide)

SMILES for HMDB0259293 (Troglitazone glucuronide)

INCHI for HMDB0259293 (Troglitazone glucuronide)

Structure for HMDB0259293 (Troglitazone glucuronide)

3D Structure for HMDB0259293 (Troglitazone glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra