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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:07:25 UTC

Update Date

2021-09-14 15:43:20 UTC

HMDB ID

HMDB0060922

Secondary Accession Numbers

HMDB60922

Metabolite Identification

Common Name

Indomethacin acyl glucuronide

Description

Indomethacin acyl glucuronide is a metabolite of indomethacin. Indometacin or indomethacin (USAN and former BAN) is a non-steroidal anti-inflammatory drug (NSAID) commonly used as a prescription medication to reduce fever, pain, stiffness, and swelling. It works by inhibiting the production of prostaglandins, molecules known to cause these symptoms. It is marketed under more than seventy different trade names. (Wikipedia)

Structure

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


  Mrv0541 07091309072D          

 37 40  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 25  1  0  0  0  0
M  END

HMDB0060922
     RDKit          3D
Indomethacin acyl glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.5480    0.8086    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.1518   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7622    1.5847    2.9838 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3111    1.2294    4.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6300    1.6095    5.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3126    1.2977    5.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0031    0.6605   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.6312   -3.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 07091309072D          

 37 40  0  0  0  0            999 V2000
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    3.4359    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060922

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
QCBWEVBGELGABM-CZLVRFMKSA-N

> <FORMULA>
C25H24ClNO10

> <MOLECULAR_WEIGHT>
533.912

> <EXACT_MASS>
533.1088737

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.50193564268174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.5818808243333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212686041438626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1912349004228058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2629513153949934

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
127.10919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060922
     RDKit          3D
Indomethacin acyl glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.5480    0.8086    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.1518   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.3102   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -1.2098   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.3968   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.6452   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.2868   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.4258   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.8838   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.9417   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.3303    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0994    0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    2.1026    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.5847    2.9838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0098    1.9477    3.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.2294    4.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6300    1.6095    5.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    0.9726    6.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636    2.5665    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.2977    5.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5260    0.1500    6.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.2602    5.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0223    1.6167    6.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    2.1963    4.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4769    2.3375    3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    0.3042   -2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.6605   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.6312   -3.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -1.3694   -4.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.1526   -4.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.3917   -5.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7079   -4.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -4.7347   -5.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.4865   -6.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -5.7927   -6.9457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.1866   -6.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -2.1455   -6.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.3887    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    1.0167    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.7925    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.7963   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -2.1071   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    1.1527    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    2.6711   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.5154   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.5004    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    0.1467    4.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    3.2364    5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.1450    6.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4903    6.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.2121    4.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.1581    6.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    3.1693    4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.5649    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.1966   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.5544   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.9875   -4.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -3.9752   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -5.7444   -4.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -3.0380   -7.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.1638   -6.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  8  3  1  0
 24 14  1  0
 37 31  1  0
 28  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 14 46  1  6
 16 47  1  6
 19 48  1  0
 20 49  1  1
 21 50  1  0
 22 51  1  6
 23 52  1  0
 24 53  1  1
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 32 58  1  0
 33 59  1  0
 36 60  1  0
 37 61  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.383   4.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.414   5.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.431   7.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.938   6.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.986  -8.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.492  -7.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.956  -7.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.968  -6.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.475  -6.198   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.431  -5.694   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       6.968   8.058   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       5.383  -2.765   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.510  -9.768   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.523  -9.127   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.449  -7.479   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.340   3.801   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.950  -4.733   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.505  -7.343   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.401  -4.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.938  -5.374   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   35                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7    8   14                                                       
CONECT    8    7   17                                                       
CONECT    9   14   16                                                       
CONECT   10   15   18                                                       
CONECT   11    1   15   27                                                  
CONECT   12    3    4   23                                                  
CONECT   13    5    6   26                                                  
CONECT   14    7    9   35                                                  
CONECT   15   10   11   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17    8   16   27                                                  
CONECT   18   10   28   36                                                  
CONECT   19   20   21   29                                                  
CONECT   20   19   22   30                                                  
CONECT   21   19   25   31                                                  
CONECT   22   20   24   37                                                  
CONECT   23   12   27   32                                                  
CONECT   24   22   33   34                                                  
CONECT   25   21   36   37                                                  
CONECT   26   13                                                            
CONECT   27   11   17   23                                                  
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
CONECT   35    2   14                                                       
CONECT   36   18   25                                                       
CONECT   37   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0060922
HETATM    1  C1  UNL     1       4.548   0.809   0.971  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.629  -0.152  -0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.503  -0.310  -0.916  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.533  -1.210  -1.935  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.451  -1.397  -2.773  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.323  -0.645  -2.556  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.273   0.287  -1.511  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.371   0.426  -0.720  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.034   0.884  -1.544  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.491   1.942  -0.625  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.880   1.330   0.696  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.774   0.099   0.930  1.00  0.00           O  
HETATM   13  O3  UNL     1      -1.381   2.103   1.734  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.762   1.585   2.984  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.010   1.948   3.413  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.311   1.229   4.551  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.630   1.609   5.125  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.973   0.973   6.169  1.00  0.00           O  
HETATM   19  O6  UNL     1      -5.464   2.567   4.619  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.313   1.298   5.655  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.526   0.150   6.455  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.870   1.260   5.204  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.022   1.617   6.219  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.789   2.196   4.007  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.477   2.337   3.510  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.626   0.304  -2.595  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.003   0.660  -2.987  1.00  0.00           C  
HETATM   28  N1  UNL     1       0.152  -0.631  -3.219  1.00  0.00           N  
HETATM   29  C19 UNL     1      -0.279  -1.369  -4.330  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.426  -1.153  -4.811  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.491  -2.392  -5.001  1.00  0.00           C  
HETATM   32  C21 UNL     1       0.477  -3.708  -4.524  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.173  -4.735  -5.105  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.931  -4.487  -6.211  1.00  0.00           C  
HETATM   35 CL1  UNL     1       2.815  -5.793  -6.946  1.00  0.00          CL  
HETATM   36  C24 UNL     1       1.961  -3.187  -6.701  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.261  -2.145  -6.121  1.00  0.00           C  
HETATM   38  H1  UNL     1       3.837   0.389   1.710  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.555   1.017   1.383  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.185   1.793   0.569  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.434  -1.796  -2.090  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.537  -2.107  -3.553  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.308   1.153   0.080  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.319   2.671  -0.359  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.319   2.515  -1.024  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.643   0.500   3.071  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.398   0.147   4.237  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.917   3.236   5.264  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.478   2.145   6.373  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.156  -0.490   6.023  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.610   0.212   4.901  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.851   1.158   6.141  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.205   3.169   4.340  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.023   1.565   3.807  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.698  -0.197  -2.950  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.381   1.554  -2.450  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.007   0.988  -4.071  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.114  -3.975  -3.638  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.121  -5.744  -4.682  1.00  0.00           H  
HETATM   60  H23 UNL     1       2.581  -3.038  -7.589  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.304  -1.164  -6.521  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    8   43
CONECT    9   10   26   26
CONECT   10   11   44   45
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   24   46
CONECT   15   16
CONECT   16   17   20   47
CONECT   17   18   18   19
CONECT   19   48
CONECT   20   21   22   49
CONECT   21   50
CONECT   22   23   24   51
CONECT   23   52
CONECT   24   25   53
CONECT   25   54
CONECT   26   27   28
CONECT   27   55   56   57
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   37
CONECT   32   33   58
CONECT   33   34   34   59
CONECT   34   35   36
CONECT   36   37   37   60
CONECT   37   61
END

HMDB0060922
     RDKit          3D
Indomethacin acyl glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.5480    0.8086    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.1518   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.3102   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -1.2098   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.3968   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -0.6452   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.2868   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.4258   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.8838   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.9417   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.3303    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0994    0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    2.1026    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.5847    2.9838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0098    1.9477    3.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.2294    4.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6300    1.6095    5.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    0.9726    6.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636    2.5665    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.2977    5.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5260    0.1500    6.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.2602    5.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0223    1.6167    6.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    2.1963    4.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4769    2.3375    3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    0.3042   -2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.6605   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.6312   -3.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -1.3694   -4.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.1526   -4.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.3917   -5.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7079   -4.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -4.7347   -5.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.4865   -6.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -5.7927   -6.9457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.1866   -6.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -2.1455   -6.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.3887    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    1.0167    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.7925    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.7963   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -2.1071   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    1.1527    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    2.6711   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    2.5154   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.5004    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    0.1467    4.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    3.2364    5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    2.1450    6.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.4903    6.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.2121    4.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.1581    6.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    3.1693    4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.5649    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.1966   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.5544   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.9875   -4.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -3.9752   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -5.7444   -4.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -3.0380   -7.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.1638   -6.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  9 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  8  3  1  0
 24 14  1  0
 37 31  1  0
 28  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 14 46  1  6
 16 47  1  6
 19 48  1  0
 20 49  1  1
 21 50  1  0
 22 51  1  6
 23 52  1  0
 24 53  1  1
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 32 58  1  0
 33 59  1  0
 36 60  1  0
 37 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄ClNO₁₀

Average Molecular Weight

533.912

Monoisotopic Molecular Weight

533.1088737

IUPAC Name

(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25+/m0/s1

InChI Key

QCBWEVBGELGABM-CZLVRFMKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
1-o-glucuronide
O-glucuronide
Indole-3-acetic acid derivative
Glucuronic acid or derivatives
Hexose monosaccharide
Indolecarboxylic acid derivative
3-alkylindole
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Indole
Benzoic acid or derivatives
Anisole
Benzoyl
Beta-hydroxy acid
Chlorobenzene
Halobenzene
Alkyl aryl ether
Pyran
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Aryl halide
Aryl chloride
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Acetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060922)
Liver (HMDB: HMDB0060922)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060922)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060922)

Cellular substructure

Cytoplasm (HMDB: HMDB0060922)

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
Water Solubility	0.065 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.11 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	207.923	30932474
DeepCCS	[M-H]-	206.098	30932474
DeepCCS	[M-2H]-	239.34	30932474
DeepCCS	[M+Na]+	213.562	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.2	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indomethacin acyl glucuronide	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5992.2	Standard polar	33892256
Indomethacin acyl glucuronide	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3753.2	Standard non polar	33892256
Indomethacin acyl glucuronide	COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4473.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indomethacin acyl glucuronide,1TMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4095.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4080.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4110.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4067.1	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4048.0	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4036.9	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4052.9	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4008.2	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #5	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4053.8	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TMS,isomer #6	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4044.3	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4000.8	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4026.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4036.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4000.0	Semi standard non polar	33892256
Indomethacin acyl glucuronide,4TMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4036.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4313.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4310.9	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4336.4	Semi standard non polar	33892256
Indomethacin acyl glucuronide,1TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4319.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4473.0	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4469.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4491.3	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4445.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #5	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4494.7	Semi standard non polar	33892256
Indomethacin acyl glucuronide,2TBDMS,isomer #6	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4485.2	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4580.2	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4621.2	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4621.5	Semi standard non polar	33892256
Indomethacin acyl glucuronide,3TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C)N2C(=O)C1=CC=C(Cl)C=C1	4592.3	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 - Indomethacin acyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a73-9402110000-216a017460db5b8451c6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-01pc-2931003000-af8e8601e44ddffd9fb0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indomethacin acyl glucuronide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	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 - Indomethacin acyl glucuronide 10V, Positive-QTOF	splash10-0ar3-0409040000-009f7d6ec6237c6907ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 20V, Positive-QTOF	splash10-06to-0629000000-2cd43aac7cd78e4ac0b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 40V, Positive-QTOF	splash10-000i-2912000000-17f1b06a2e54ff8f668e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 10V, Negative-QTOF	splash10-000i-0109020000-4cd06cd40ff211f1bc63	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 20V, Negative-QTOF	splash10-0a74-3819110000-c44a2b4219a77da36cb3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 40V, Negative-QTOF	splash10-0a4l-8629000000-b11d39d75ac56d24bd8e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 10V, Negative-QTOF	splash10-0f89-0108090000-0149e535bfc1205b8155	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 20V, Negative-QTOF	splash10-0bt9-2219120000-6e1d35050d74ef5f01bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 40V, Negative-QTOF	splash10-053r-9328020000-5cc5b1bcab71bfdd0271	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 10V, Positive-QTOF	splash10-0019-0904060000-6745093ac0cd7b0091bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 20V, Positive-QTOF	splash10-01p9-0907220000-2f21165ca9f26f33f227	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indomethacin acyl glucuronide 40V, Positive-QTOF	splash10-000i-1911100000-6dc818ae0ec5de053f6a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70691027

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Indomethacin acyl glucuronide (HMDB0060922)

MOL for HMDB0060922 (Indomethacin acyl glucuronide)

3D MOL for HMDB0060922 (Indomethacin acyl glucuronide)

3D SDF for HMDB0060922 (Indomethacin acyl glucuronide)

3D-SDF for HMDB0060922 (Indomethacin acyl glucuronide)

PDB for HMDB0060922 (Indomethacin acyl glucuronide)

3D PDB for HMDB0060922 (Indomethacin acyl glucuronide)

SMILES for HMDB0060922 (Indomethacin acyl glucuronide)

INCHI for HMDB0060922 (Indomethacin acyl glucuronide)

Structure for HMDB0060922 (Indomethacin acyl glucuronide)

3D Structure for HMDB0060922 (Indomethacin acyl glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra