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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:06:23 UTC

Update Date

2021-09-14 15:45:24 UTC

HMDB ID

HMDB0060623

Secondary Accession Numbers

HMDB60623

Metabolite Identification

Common Name

Perindopril Acyl-beta-D-glucuronide

Description

Perindopril Acyl-beta-D-glucuronide belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Perindopril Acyl-beta-D-glucuronide is a very strong basic compound (based on its pKa). Perindopril, or perindopril arginine, (trade names include Coversyl and Aceon) is a long-acting ACE inhibitor. It is also available in a generic form, perindopril erbumine. Perindopril is used to treat high blood pressure, heart failure or stable coronary artery disease. Perindopril Acyl-beta-D-glucuronide is a metabolite of perindopril.

Structure

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

  Mrv0541 06151311062D          

 38 40  0  0  1  0            999 V2000
    1.7629    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7629   -1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0060623
     RDKit          3D
Perindopril Acyl-beta-D-glucuronide
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.4707   -0.8522   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 73  1  6
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END

  Mrv0541 06151311062D          

 38 40  0  0  1  0            999 V2000
    1.7629    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3551   -4.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1

> <INCHI_KEY>
VEYBPHDESXGJIN-VEYQHAJCSA-N

> <FORMULA>
C25H40N2O11

> <MOLECULAR_WEIGHT>
544.5919

> <EXACT_MASS>
544.263210132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48856444628208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-1.7186609194011446

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212636088943524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.132417344979474

> <JCHEM_PKA_STRONGEST_BASIC>
5.471868355654636

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
127.9914

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydroindole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060623
     RDKit          3D
Perindopril Acyl-beta-D-glucuronide
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.4707   -0.8522   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.5353   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.2384   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.6502    0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9184    0.4178    0.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.5397   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8392   -1.9333    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.6019    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -0.2402    1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.0386   -0.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -1.0846   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.2101    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.1710    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.3352    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    1.5742    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.3200    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    2.0595    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    1.5714    3.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    0.6628    4.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    2.1432    4.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488    1.9438    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.9497    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    1.5287    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221    0.1567    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.2195   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    3.5908    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2534   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -1.9776   -2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -3.4696   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -4.2642   -3.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -3.4098   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.6043   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.4827   -2.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6706    1.5828    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    2.0026    2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.9467    1.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    2.7878    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    2.1995    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.5108   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.2285   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -0.8970   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    1.1428   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.6404   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    2.2646   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.4614   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -0.3360    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.5612    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.3482   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -2.6059    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8022    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -2.4038   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -1.9239    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.3034    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    3.1457    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786    1.7293    5.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1798    2.9321    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912    0.8191    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759    1.8062   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543   -0.3648    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    2.0709   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.8421    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.2390   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.8172   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.7945   -3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -3.7893   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -3.6899   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -4.4243   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -5.2351   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.6976   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -4.0803   -3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.2748   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -3.3403   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.6134   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    2.7353    2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    3.8473    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.1166    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    2.2991    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    2.6538    4.7210 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11 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
  4 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 33 10  1  0
 25 15  1  0
 33 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  1
  5 47  1  0
  6 48  1  6
  7 49  1  0
  7 50  1  0
  7 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       3.291   1.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.291  -0.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.624  -1.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.624  -2.651   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.291  -3.421   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.957  -2.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.957  -1.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.623  -3.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.710  -2.651   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.623  -4.961   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.869  -5.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.376  -5.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.406  -6.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.930  -8.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.424  -8.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.393  -7.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.147  -7.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.623  -5.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.087  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.407  -3.884   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.232  -6.421   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.696  -5.945   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.841  -6.975   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.305  -6.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.626  -4.993   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.090  -4.517   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.481  -3.962   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.801  -2.456   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.016  -4.438   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.872  -3.408   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.450  -7.530   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.914  -7.054   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.130  -9.036   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.958  -3.421   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.958  -4.961   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.292  -2.651   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.625  -3.421   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.625  -4.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0060623
HETATM    1  C1  UNL     1       5.471  -0.852  -1.915  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.922   0.535  -1.902  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.958   1.238  -0.605  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.286   0.650   0.585  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.918   0.418   0.559  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.320  -0.540  -0.285  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.839  -1.933   0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.849  -0.602   0.067  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.540  -0.240   1.214  1.00  0.00           O  
HETATM   10  N2  UNL     1      -0.152  -1.039  -0.841  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.552  -1.085  -0.514  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.057   0.210   0.041  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.282   1.171   0.171  1.00  0.00           O  
HETATM   14  O3  UNL     1      -3.367   0.335   0.402  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.832   1.574   0.932  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.389   1.320   2.165  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.496   2.059   2.493  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.948   1.571   3.845  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.355   0.663   4.473  1.00  0.00           O  
HETATM   20  O6  UNL     1      -7.067   2.143   4.431  1.00  0.00           O  
HETATM   21  C13 UNL     1      -6.649   1.944   1.530  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.569   0.950   1.935  1.00  0.00           O  
HETATM   23  C14 UNL     1      -6.146   1.529   0.175  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.922   0.157   0.114  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.821   2.219  -0.035  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.878   3.591   0.175  1.00  0.00           O  
HETATM   27  C16 UNL     1      -2.255  -1.253  -1.829  1.00  0.00           C  
HETATM   28  C17 UNL     1      -1.297  -1.978  -2.690  1.00  0.00           C  
HETATM   29  C18 UNL     1      -1.491  -3.470  -2.473  1.00  0.00           C  
HETATM   30  C19 UNL     1      -0.589  -4.264  -3.412  1.00  0.00           C  
HETATM   31  C20 UNL     1       0.617  -3.410  -3.659  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.008  -2.604  -2.394  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.043  -1.483  -2.203  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.671   1.583   1.734  1.00  0.00           C  
HETATM   35  O10 UNL     1       3.741   2.003   2.449  1.00  0.00           O  
HETATM   36  O11 UNL     1       5.957   1.947   1.977  1.00  0.00           O  
HETATM   37  C24 UNL     1       6.399   2.788   2.994  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.009   2.200   4.326  1.00  0.00           C  
HETATM   39  H1  UNL     1       4.736  -1.511  -2.469  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.612  -1.229  -0.879  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.397  -0.897  -2.487  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.668   1.143  -2.576  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.003   0.640  -2.503  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.525   2.265  -0.784  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.049   1.461  -0.382  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.798  -0.336   0.850  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.398   0.561   1.454  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.450  -0.348  -1.338  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.012  -2.606   0.414  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.441  -1.802   1.037  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.378  -2.404  -0.701  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.764  -1.924   0.188  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.003   2.303   1.021  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.237   3.146   2.680  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.579   1.729   5.178  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.180   2.932   1.438  1.00  0.00           H  
HETATM   57  H19 UNL     1      -8.191   0.819   1.161  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.876   1.806  -0.635  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.754  -0.365   0.334  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.519   2.071  -1.081  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.071   3.842   0.711  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.448  -0.239  -2.256  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.205  -1.817  -1.686  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.427  -1.794  -3.776  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.245  -3.789  -1.448  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.542  -3.690  -2.708  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.139  -4.424  -4.352  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.350  -5.235  -2.941  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.435  -2.698  -4.482  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.488  -4.080  -3.869  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.051  -2.275  -2.644  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.980  -3.340  -1.572  1.00  0.00           H  
HETATM   73  H35 UNL     1       0.351  -0.613  -2.847  1.00  0.00           H  
HETATM   74  H36 UNL     1       7.531   2.735   2.956  1.00  0.00           H  
HETATM   75  H37 UNL     1       6.114   3.847   2.871  1.00  0.00           H  
HETATM   76  H38 UNL     1       5.779   1.117   4.195  1.00  0.00           H  
HETATM   77  H39 UNL     1       6.834   2.299   5.064  1.00  0.00           H  
HETATM   78  H40 UNL     1       5.068   2.654   4.721  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   34   46
CONECT    5    6   47
CONECT    6    7    8   48
CONECT    7   49   50   51
CONECT    8    9    9   10
CONECT   10   11   33
CONECT   11   12   27   52
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   25   53
CONECT   16   17
CONECT   17   18   21   54
CONECT   18   19   19   20
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   25   58
CONECT   24   59
CONECT   25   26   60
CONECT   26   61
CONECT   27   28   62   63
CONECT   28   29   33   64
CONECT   29   30   65   66
CONECT   30   31   67   68
CONECT   31   32   69   70
CONECT   32   33   71   72
CONECT   33   73
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   74   75
CONECT   38   76   77   78
END

HMDB0060623
     RDKit          3D
Perindopril Acyl-beta-D-glucuronide
 78 80  0  0  0  0  0  0  0  0999 V2000
    5.4707   -0.8522   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.5353   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.2384   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.6502    0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9184    0.4178    0.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.5397   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8392   -1.9333    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.6019    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -0.2402    1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.0386   -0.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -1.0846   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.2101    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.1710    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.3352    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    1.5742    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    1.3200    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    2.0595    2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    1.5714    3.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    0.6628    4.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    2.1432    4.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488    1.9438    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    0.9497    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    1.5287    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221    0.1567    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.2195   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    3.5908    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2534   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -1.9776   -2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -3.4696   -2.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -4.2642   -3.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -3.4098   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.6043   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.4827   -2.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6706    1.5828    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    2.0026    2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.9467    1.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    2.7878    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    2.1995    4.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.5108   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -1.2285   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -0.8970   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    1.1428   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.6404   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    2.2646   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.4614   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -0.3360    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.5612    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.3482   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -2.6059    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8022    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -2.4038   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -1.9239    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.3034    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    3.1457    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786    1.7293    5.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1798    2.9321    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912    0.8191    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759    1.8062   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543   -0.3648    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    2.0709   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.8421    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.2390   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.8172   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.7945   -3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -3.7893   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -3.6899   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -4.4243   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -5.2351   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.6976   -4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -4.0803   -3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.2748   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -3.3403   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.6134   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    2.7353    2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    3.8473    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.1166    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    2.2991    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    2.6538    4.7210 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11 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
  4 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 33 10  1  0
 25 15  1  0
 33 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  1
  5 47  1  0
  6 48  1  6
  7 49  1  0
  7 50  1  0
  7 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Perindopril acyl-b-D-glucuronide	Generator
Perindopril acyl-β-D-glucuronide	Generator

Chemical Formula

C₂₅H₄₀N₂O₁₁

Average Molecular Weight

544.5919

Monoisotopic Molecular Weight

544.263210132

IUPAC Name

6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydroindole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC

InChI Identifier

InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1

InChI Key

VEYBPHDESXGJIN-VEYQHAJCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060623)

Organ

Kidney (HMDB: HMDB0060623)
Liver (HMDB: HMDB0060623)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060623)

Cellular substructure

Cytoplasm (HMDB: HMDB0060623)

Source

Endogenous

Endogenous (HMDB: HMDB0060623)

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	7.95 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	5.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.16 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	127.99 m³·mol⁻¹	ChemAxon
Polarizability	56.49 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
DarkChem	[M+H]+	226.424	31661259
DarkChem	[M-H]-	217.311	31661259
DeepCCS	[M+H]+	216.508	30932474
DeepCCS	[M-H]-	214.532	30932474
DeepCCS	[M-2H]-	247.772	30932474
DeepCCS	[M+Na]+	222.299	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	227.8	32859911
AllCCS	[M+Na]+	228.1	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	223.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perindopril Acyl-beta-D-glucuronide	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC	4109.9	Standard polar	33892256
Perindopril Acyl-beta-D-glucuronide	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC	3541.3	Standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC	3900.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perindopril Acyl-beta-D-glucuronide,1TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3743.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3751.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TMS,isomer #3	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3753.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TMS,isomer #4	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3713.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TMS,isomer #5	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3799.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3661.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #10	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3686.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3700.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #3	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3692.0	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #4	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3721.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #5	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3660.0	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #6	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3686.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #7	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3741.9	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #8	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3662.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TMS,isomer #9	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3730.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3669.0	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #10	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3681.0	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3684.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #3	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3683.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #4	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3673.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #5	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3722.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #6	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3717.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #7	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3643.4	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #8	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3688.6	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TMS,isomer #9	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3712.6	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,4TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3680.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,4TMS,isomer #2	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3710.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,4TMS,isomer #3	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3725.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,4TMS,isomer #4	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3723.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,4TMS,isomer #5	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3688.7	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TBDMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3957.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TBDMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3962.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TBDMS,isomer #3	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3962.9	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TBDMS,isomer #4	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	3919.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,1TBDMS,isomer #5	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4011.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4081.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #10	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4166.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4102.4	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #3	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4107.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #4	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4168.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #5	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4082.8	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #6	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4096.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #7	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4187.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #8	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4084.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,2TBDMS,isomer #9	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4177.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4269.6	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #10	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4338.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4288.5	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #3	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4336.6	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #4	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4254.0	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #5	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4351.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #6	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4349.1	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #7	CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	4247.2	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #8	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4339.4	Semi standard non polar	33892256
Perindopril Acyl-beta-D-glucuronide,3TBDMS,isomer #9	CCC[C@@H](C(=O)OCC)N([C@@H](C)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	4345.3	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 - Perindopril Acyl-beta-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9132010000-85898f96afae0bda0710	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-0f7k-7894014000-0bf3b22c3113404385e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS ("Perindopril Acyl-beta-D-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindopril Acyl-beta-D-glucuronide GC-MS (TMS_3_8) - 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 - Perindopril Acyl-beta-D-glucuronide 10V, Positive-QTOF	splash10-00or-0809060000-62d3b06f1e064bd1dde0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 20V, Positive-QTOF	splash10-0100-1903000000-82a1b20d8103905e65c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 40V, Positive-QTOF	splash10-01dj-4900000000-931f2b796f7c4ddcc46a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 10V, Negative-QTOF	splash10-0002-1109120000-afb9db3b762e6e02a57a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 20V, Negative-QTOF	splash10-0101-4609210000-2e5b32074919557bc552	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 40V, Negative-QTOF	splash10-0002-9615100000-cffee2eba98c44554805	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 10V, Positive-QTOF	splash10-0002-0211490000-2bf9bdb8aa1345c2e7a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 20V, Positive-QTOF	splash10-00kb-2313940000-177dbaffe6dcf74df7fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 40V, Positive-QTOF	splash10-006t-3931000000-2af72664404e29524f05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 10V, Negative-QTOF	splash10-0006-0000190000-cfb15c556e98c6acfb2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 20V, Negative-QTOF	splash10-0006-9203840000-a4daa7329d4e9afbaae2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindopril Acyl-beta-D-glucuronide 40V, Negative-QTOF	splash10-0006-3839210000-a98b839b9ad590fdd2b0	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

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

45040207

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 Perindopril Acyl-beta-D-glucuronide (HMDB0060623)

MOL for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

3D MOL for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

3D SDF for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

3D-SDF for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

PDB for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

3D PDB for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

SMILES for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

INCHI for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

Structure for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

3D Structure for HMDB0060623 (Perindopril Acyl-beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra