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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:15 UTC

Update Date

2021-09-14 15:44:19 UTC

HMDB ID

HMDB0060863

Secondary Accession Numbers

HMDB60863

Metabolite Identification

Common Name

Perindoprilat glucuronide

Description

Perindoprilat glucuronide belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Perindopril, or perindopril arginine, (trade names include Coversyl and Aceon) is a long-acting ACE inhibitor. Perindoprilat glucuronide is a very strong basic compound (based on its pKa). Perindoprilat glucuronide is a metabolite of perindopril. In humans, perindoprilat glucuronide is involved in perindopril action pathway. Perindopril is used to treat high blood pressure, heart failure or stable coronary artery disease. It is also available in a generic form, perindopril erbumine.

Structure

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


  Mrv0541 07041312042D          

 36 38  0  0  1  0            999 V2000
   -2.9119   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9119   -1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 36  1  0  0  0  0
M  END

HMDB0060863
     RDKit          3D
Perindoprilat glucuronide
 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 07041312042D          

 36 38  0  0  1  0            999 V2000
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 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1

> <INCHI_KEY>
DCYRDAKXQLERQS-FQCHSDBKSA-N

> <FORMULA>
C23H36N2O11

> <MOLECULAR_WEIGHT>
516.5387

> <EXACT_MASS>
516.231910004

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96088437289448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.484147411497485

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3932642845609857

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7901995050266053

> <JCHEM_PKA_STRONGEST_BASIC>
7.779301118431726

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
118.80399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydroindole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060863
     RDKit          3D
Perindoprilat glucuronide
 72 74  0  0  0  0  0  0  0  0999 V2000
   -2.4528   -3.1014   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -2.8210   -2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -2.3699   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -1.1732   -1.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.9353   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.8315    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.4893   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.9113    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.3474   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.0921   -0.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4837    0.2822   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2288    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    0.0215   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.7805    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1400   -2.1204    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.9856    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.4327   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.1208    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.6717    2.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4740    0.2384    3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871   -0.8133    1.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2574   -1.5997    1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -1.5608   -0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1721   -1.5801   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8889   -0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5616   -1.6141   -1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    2.4340   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    3.4703   -0.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0095    4.5445    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    5.1743    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    4.1797    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    2.7446    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.7095    0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0385   -2.2302   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -1.1450   -1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213   -3.2840   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -4.0681   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -2.2935   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -3.3082   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -2.0226   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -3.7016   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -3.2487   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.3622   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.0348   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -2.4952    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.1817    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -2.3713    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.5691   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.3087   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.6628    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.1650    4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    0.3462    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.2374    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.1450    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -1.7634    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -2.6220    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.2664   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.1292   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4338   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.5053   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.5716   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    3.9380   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.0692    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    5.3215   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    6.0016    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    5.6755    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    4.3307    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    4.3889    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.3459    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    2.1752    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    3.2062    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -3.9964   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
 14 13  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  2  0
 34 36  1  0
 33  9  1  0
 25 14  1  0
 33 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
 10 48  1  6
 17 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  6
 22 55  1  0
 23 56  1  1
 24 57  1  0
 25 58  1  6
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  1
 36 72  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -5.436  -5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.896  -5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.126  -3.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.896  -2.460   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.126  -1.127   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.436  -2.460   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.586  -3.794   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.816  -2.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.586  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.724  -2.460   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.494  -3.794   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.494  -1.127   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.868   0.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.597   0.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.917   2.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.228   3.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.692   2.817   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.012   1.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.346   0.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.026  -0.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.056  -2.110   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.580  -3.575   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.563  -1.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.593  -2.934   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.953  -3.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.007  -5.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.701  -6.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.341  -5.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.287  -3.750   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.035  -6.105   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.754  -7.551   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.366  -5.919   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.259  -2.841   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.541  -1.721   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.066  -1.935   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.964  -0.293   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29   34                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33   25                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0060863
HETATM    1  C1  UNL     1      -2.453  -3.101  -2.779  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.904  -2.821  -2.819  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.586  -2.370  -1.569  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.145  -1.173  -1.039  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.863  -0.935  -0.531  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.549  -1.832   0.664  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.836   0.489  -0.013  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.876   0.911   0.556  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.734   1.347  -0.133  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.491   1.092  -0.774  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.484   0.282  -0.036  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.244  -0.229   1.089  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.766   0.021  -0.544  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.717  -0.781   0.205  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.140  -2.120   0.407  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.724  -2.986   1.075  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.919  -2.433  -0.159  1.00  0.00           O  
HETATM   18  O6  UNL     1       3.086  -0.121   1.338  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.126  -0.672   2.003  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.474   0.238   3.200  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.387  -0.813   1.198  1.00  0.00           C  
HETATM   22  O7  UNL     1       6.257  -1.600   1.991  1.00  0.00           O  
HETATM   23  C14 UNL     1       5.055  -1.561  -0.075  1.00  0.00           C  
HETATM   24  O8  UNL     1       6.172  -1.580  -0.935  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.893  -0.889  -0.736  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.562  -1.614  -1.884  1.00  0.00           O  
HETATM   27  C16 UNL     1       0.125   2.434  -1.125  1.00  0.00           C  
HETATM   28  C17 UNL     1      -0.779   3.470  -0.509  1.00  0.00           C  
HETATM   29  C18 UNL     1       0.009   4.544   0.180  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.834   5.174   1.254  1.00  0.00           C  
HETATM   31  C20 UNL     1      -1.245   4.180   2.302  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.175   2.745   1.809  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.707   2.709   0.414  1.00  0.00           C  
HETATM   34  C23 UNL     1      -6.038  -2.230  -1.929  1.00  0.00           C  
HETATM   35  O10 UNL     1      -6.601  -1.145  -1.715  1.00  0.00           O  
HETATM   36  O11 UNL     1      -6.721  -3.284  -2.484  1.00  0.00           O  
HETATM   37  H1  UNL     1      -2.221  -4.068  -3.341  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.802  -2.294  -3.196  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.124  -3.308  -1.750  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.050  -2.023  -3.624  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.469  -3.702  -3.266  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.485  -3.249  -0.850  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.561  -0.362  -1.547  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.079  -1.035  -1.272  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.723  -2.495   0.450  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.274  -1.182   1.508  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.491  -2.371   0.959  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.624   0.569  -1.772  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.783  -2.309  -1.156  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.945  -1.663   2.482  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.083  -0.165   4.144  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.566   0.346   3.313  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.014   1.237   3.070  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.852   0.145   0.936  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.098  -1.763   1.498  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.760  -2.622   0.143  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.091  -2.266  -1.624  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.258   0.129  -1.043  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.319  -1.434  -2.524  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.138   2.505  -0.667  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.270   2.572  -2.212  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.341   3.938  -1.347  1.00  0.00           H  
HETATM   63  H27 UNL     1       0.910   4.069   0.613  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.263   5.321  -0.571  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.230   6.002   1.700  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.695   5.675   0.773  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.593   4.331   3.190  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.288   4.389   2.610  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.146   2.346   1.900  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.888   2.175   2.466  1.00  0.00           H  
HETATM   71  H35 UNL     1      -2.684   3.206   0.392  1.00  0.00           H  
HETATM   72  H36 UNL     1      -7.184  -3.996  -1.912  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   34   42
CONECT    4    5   43
CONECT    5    6    7   44
CONECT    6   45   46   47
CONECT    7    8    8    9
CONECT    9   10   33
CONECT   10   11   27   48
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   18   25
CONECT   15   16   16   17
CONECT   17   49
CONECT   18   19
CONECT   19   20   21   50
CONECT   20   51   52   53
CONECT   21   22   23   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   58
CONECT   26   59
CONECT   27   28   60   61
CONECT   28   29   33   62
CONECT   29   30   63   64
CONECT   30   31   65   66
CONECT   31   32   67   68
CONECT   32   33   69   70
CONECT   33   71
CONECT   34   35   35   36
CONECT   36   72
END

HMDB0060863
     RDKit          3D
Perindoprilat glucuronide
 72 74  0  0  0  0  0  0  0  0999 V2000
   -2.4528   -3.1014   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -2.8210   -2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -2.3699   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -1.1732   -1.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.9353   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.8315    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.4893   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.9113    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.3474   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.0921   -0.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4837    0.2822   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2288    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    0.0215   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.7805    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1400   -2.1204    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.9856    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.4327   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.1208    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.6717    2.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4740    0.2384    3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871   -0.8133    1.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2574   -1.5997    1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -1.5608   -0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1721   -1.5801   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8889   -0.7363 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5616   -1.6141   -1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    2.4340   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    3.4703   -0.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0095    4.5445    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    5.1743    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    4.1797    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    2.7446    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.7095    0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0385   -2.2302   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -1.1450   -1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213   -3.2840   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -4.0681   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -2.2935   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -3.3082   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -2.0226   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -3.7016   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -3.2487   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.3622   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.0348   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -2.4952    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.1817    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -2.3713    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.5691   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.3087   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.6628    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.1650    4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    0.3462    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.2374    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.1450    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -1.7634    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -2.6220    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.2664   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.1292   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4338   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.5053   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.5716   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    3.9380   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.0692    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    5.3215   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    6.0016    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    5.6755    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    4.3307    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    4.3889    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.3459    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    2.1752    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    3.2062    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -3.9964   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
 14 13  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  2  0
 34 36  1  0
 33  9  1  0
 25 14  1  0
 33 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
 10 48  1  6
 17 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  6
 22 55  1  0
 23 56  1  1
 24 57  1  0
 25 58  1  6
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  1
 36 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆N₂O₁₁

Average Molecular Weight

516.5387

Monoisotopic Molecular Weight

516.231910004

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

Traditional Name

(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydroindole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1

InChI Key

DCYRDAKXQLERQS-FQCHSDBKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alpha-amino acyl ester of carbohydrate
Alpha-amino acid ester
Glucuronic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Hexose monosaccharide
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Ketal
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Secondary amine
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Azacycle
Oxacycle
Carbonyl group
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060863)
Liver (HMDB: HMDB0060863)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060863)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060863)

Cellular substructure

Cytoplasm (HMDB: HMDB0060863)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Perindopril Action Pathway (PathBank: SMP0000152)

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	4 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-2.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	3	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]+	212.482	30932474
DeepCCS	[M-H]-	210.658	30932474
DeepCCS	[M-2H]-	243.977	30932474
DeepCCS	[M+Na]+	218.088	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	216.1	32859911
AllCCS	[M+Na-2H]-	217.1	32859911
AllCCS	[M+HCOO]-	218.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perindoprilat glucuronide	CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O	4313.6	Standard polar	33892256
Perindoprilat glucuronide	CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O	3419.9	Standard non polar	33892256
Perindoprilat glucuronide	CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O	3812.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perindoprilat glucuronide,1TMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3548.2	Semi standard non polar	33892256
Perindoprilat glucuronide,1TMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3557.0	Semi standard non polar	33892256
Perindoprilat glucuronide,1TMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3571.8	Semi standard non polar	33892256
Perindoprilat glucuronide,1TMS,isomer #4	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3504.1	Semi standard non polar	33892256
Perindoprilat glucuronide,1TMS,isomer #5	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3512.4	Semi standard non polar	33892256
Perindoprilat glucuronide,1TMS,isomer #6	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3621.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3452.2	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #10	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3473.1	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #11	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3476.3	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #12	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3576.7	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #13	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3428.2	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #14	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3528.0	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #15	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3539.4	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3484.3	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3506.0	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #4	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3465.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #5	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3558.3	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #6	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3459.8	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #7	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3500.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #8	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3471.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TMS,isomer #9	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3559.0	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3429.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #10	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3518.9	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #11	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3449.5	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #12	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3421.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #13	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3502.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #14	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3448.5	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #15	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3538.1	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #16	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3524.7	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #17	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3429.3	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #18	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3513.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #19	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3527.7	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3446.4	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #20	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3498.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3417.6	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #4	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3494.1	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #5	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3465.5	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #6	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3445.4	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #7	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3510.4	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #8	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3457.5	Semi standard non polar	33892256
Perindoprilat glucuronide,3TMS,isomer #9	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3535.7	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3464.4	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #10	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3544.5	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #11	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3448.6	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #12	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3519.4	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #13	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3519.0	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #14	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3541.4	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #15	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3521.4	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3439.8	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #3	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3499.9	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #4	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3455.3	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #5	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3513.3	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #6	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3512.8	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #7	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3466.3	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #8	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3530.6	Semi standard non polar	33892256
Perindoprilat glucuronide,4TMS,isomer #9	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3528.3	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	3470.1	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #2	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3541.2	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #3	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3542.5	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #4	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3554.9	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #5	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3560.9	Semi standard non polar	33892256
Perindoprilat glucuronide,5TMS,isomer #6	CCC(C(=O)O[Si](C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3554.2	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3756.4	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3750.5	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3755.9	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #4	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3737.2	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #5	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	3745.4	Semi standard non polar	33892256
Perindoprilat glucuronide,1TBDMS,isomer #6	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3845.7	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3903.1	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #10	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3905.4	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #11	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	3902.9	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #12	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4006.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #13	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	3891.0	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #14	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3983.3	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #15	CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3992.0	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3900.6	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3913.2	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #4	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	3914.1	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #5	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4001.2	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #6	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	3898.9	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #7	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	3908.3	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #8	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	3896.7	Semi standard non polar	33892256
Perindoprilat glucuronide,2TBDMS,isomer #9	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #1	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O	4051.6	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #10	CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4165.8	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #11	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	4061.8	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #12	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4043.9	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #13	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4141.8	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #14	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4054.6	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #15	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4159.1	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #16	CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4151.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #17	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4049.4	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #18	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4143.7	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #19	CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4164.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #2	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	4062.0	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #20	CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4140.1	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #3	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4054.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #4	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4141.8	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #5	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	4062.4	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #6	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4049.0	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #7	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4137.2	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #8	CCC(NC(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	4066.9	Semi standard non polar	33892256
Perindoprilat glucuronide,3TBDMS,isomer #9	CCC(C(=O)O)N(C(C)C(=O)N1[C@H](C(=O)O[C@]2(C(=O)O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4160.2	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 - Perindoprilat glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9221100000-f04d8168a6bc6034d5b7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-001r-9351012000-e478dd5dbd44d6d3df1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS (TBDMS_3_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat glucuronide GC-MS ("Perindoprilat glucuronide,2TBDMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Perindoprilat glucuronide 10V, Positive-QTOF	splash10-0arv-2739420000-e890e8000b397df7d26d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 20V, Positive-QTOF	splash10-001i-1933000000-401d708b3322006cb524	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 40V, Positive-QTOF	splash10-0f8c-5910000000-0a7fd00a34e46e5e6e7d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 10V, Negative-QTOF	splash10-052r-4913200000-afada72090bafecd6539	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 20V, Negative-QTOF	splash10-0a7r-3964200000-caf5c2ee484e65297262	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 40V, Negative-QTOF	splash10-08fr-6921000000-fc7ffdeaf8d3e2ce6ba9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 10V, Positive-QTOF	splash10-014i-0200290000-e2639f72f5910eeda795	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 20V, Positive-QTOF	splash10-02h9-2231920000-44c549b4e6c636b7151a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 40V, Positive-QTOF	splash10-00dj-4912000000-c24920ae04551b6fc1ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 10V, Negative-QTOF	splash10-0udi-0000900000-26da557febf42fbd7558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 20V, Negative-QTOF	splash10-00di-2109700000-802b464fcfef995f557f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat glucuronide 40V, Negative-QTOF	splash10-0zou-3950000000-37116c5daed23d46ba3f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Perindopril Action Pathway		Not Available

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179962

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 Perindoprilat glucuronide (HMDB0060863)

MOL for HMDB0060863 (Perindoprilat glucuronide)

3D MOL for HMDB0060863 (Perindoprilat glucuronide)

3D SDF for HMDB0060863 (Perindoprilat glucuronide)

3D-SDF for HMDB0060863 (Perindoprilat glucuronide)

PDB for HMDB0060863 (Perindoprilat glucuronide)

3D PDB for HMDB0060863 (Perindoprilat glucuronide)

SMILES for HMDB0060863 (Perindoprilat glucuronide)

INCHI for HMDB0060863 (Perindoprilat glucuronide)

Structure for HMDB0060863 (Perindoprilat glucuronide)

3D Structure for HMDB0060863 (Perindoprilat glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra