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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:16:53 UTC

Update Date

2021-09-26 23:17:11 UTC

HMDB ID

HMDB0259575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2'-Epi-Perindopril, (2'R)-

Description

1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-epi-perindopril, (2'r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Epi-Perindopril, (2'R)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122100172D          

 26 27  0  0  0  0            999 V2000
    0.0061   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    2.6429    0.0000 O   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  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0259575
     RDKit          3D
2'-Epi-Perindopril, (2'R)-
 58 59  0  0  0  0  0  0  0  0999 V2000
   -2.8398   -1.2719   -3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.0007   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.4837   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.7287   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.0109    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.3268    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    1.7721    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.5791    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.4347    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -0.5287    0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.3531    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.2931    3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.5226    3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.0472    3.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.7968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.5975    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.2596   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.1709   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.0726   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.3928   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3333   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    0.3256    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -0.5511    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.9058   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.5781    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641    0.8728    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.8068   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.3681   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.7810   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.5198   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -1.2607   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.0383   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8487   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.8269    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.1796    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.1941   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    2.3478   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.1555    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.9300    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.4355    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.5472    4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.7492    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.3679    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.1789    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    0.9458    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    2.3601    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    1.1808   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.0411   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0430   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.9034   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -1.5076   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -0.1659   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.2710   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    1.2277   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.5021    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    1.5678    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409   -0.0919    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.3250    1.8815 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
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 21 10  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1652309122100172D          

 26 27  0  0  0  0            999 V2000
    0.0061   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    2.6429    0.0000 O   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  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(O)=O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)

> <INCHI_KEY>
IPVQLZZIHOAWMC-UHFFFAOYSA-N

> <FORMULA>
C19H32N2O5

> <MOLECULAR_WEIGHT>
368.474

> <EXACT_MASS>
368.231122138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3202587918557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6307438391420596

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7860549560034094

> <JCHEM_PKA_STRONGEST_BASIC>
5.480288012911529

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
95.6928

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259575
     RDKit          3D
2'-Epi-Perindopril, (2'R)-
 58 59  0  0  0  0  0  0  0  0999 V2000
   -2.8398   -1.2719   -3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.0007   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.4837   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.7287   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.0109    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.3268    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    1.7721    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.5791    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.4347    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -0.5287    0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.3531    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.2931    3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.5226    3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.0472    3.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.7968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.5975    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.2596   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.1709   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.0726   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.3928   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3333   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    0.3256    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -0.5511    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.9058   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.5781    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641    0.8728    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.8068   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.3681   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.7810   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.5198   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -1.2607   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.0383   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8487   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.8269    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.1796    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.1941   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    2.3478   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.1555    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.9300    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.4355    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.5472    4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.7492    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.3679    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.1789    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    0.9458    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    2.3601    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    1.1808   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.0411   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0430   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.9034   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -1.5076   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -0.1659   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.2710   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    1.2277   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.5021    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    1.5678    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409   -0.0919    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.3250    1.8815 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
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 21 10  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.011  -2.686   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -1.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.322  -0.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.322   1.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.656   1.934   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.656   3.474   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.990   1.164   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.323   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.657   1.164   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.011   1.934   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.345   1.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.345  -0.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.679   1.934   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.012   1.164   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.679   3.474   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.433   4.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.073   4.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.104   5.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.628   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.878   6.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.909   5.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.449   5.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.925   4.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.389   3.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.709   2.397   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.534   4.933   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0259575
HETATM    1  C1  UNL     1      -2.840  -1.272  -3.256  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.900  -1.001  -1.771  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.674   0.484  -1.581  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.738   0.729  -0.070  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.747  -0.011   0.632  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.388   0.327   0.308  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.188   1.772   0.710  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.539  -0.579   1.012  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.073  -1.435   1.795  1.00  0.00           O  
HETATM   10  N2  UNL     1       1.960  -0.529   0.844  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.926  -1.353   1.529  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.724  -1.293   3.002  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.845  -0.523   3.447  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.463  -2.047   3.895  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.305  -0.797   1.170  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.962   0.598   0.674  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.041   1.260  -0.101  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.875   1.171  -1.590  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.195  -0.073  -2.058  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.911  -0.393  -1.375  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.695   0.333  -0.066  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.083   0.326   0.396  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.178  -0.551   1.285  1.00  0.00           O  
HETATM   24  O5  UNL     1      -5.204   0.906  -0.139  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.525   0.578   0.251  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.664   0.873   1.724  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.907  -0.807  -3.636  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.837  -2.368  -3.396  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.746  -0.781  -3.706  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.102  -1.520  -1.216  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.850  -1.261  -1.309  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.545   1.038  -2.003  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.718   0.849  -1.975  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.684   1.827   0.078  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.942  -0.180   1.623  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.220   0.194  -0.773  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.030   2.348  -0.209  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.072   2.155   1.258  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.664   1.930   1.401  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.854  -2.435   1.248  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.180  -1.547   4.427  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.975  -0.749   2.038  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.738  -1.368   0.351  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.684   1.179   1.592  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.070   0.946   0.205  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.999   2.360   0.152  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.897   1.181  -2.046  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.267   2.041  -1.966  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.015   0.043  -3.149  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.957  -0.903  -1.989  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.877  -1.508  -1.237  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.016  -0.166  -2.021  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.164   1.271  -0.306  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.194   1.228  -0.376  1.00  0.00           H  
HETATM   55  H29 UNL     1      -6.768  -0.502   0.046  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.859   1.568   2.034  1.00  0.00           H  
HETATM   57  H31 UNL     1      -6.641  -0.092   2.309  1.00  0.00           H  
HETATM   58  H32 UNL     1      -7.681   1.325   1.881  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   22   34
CONECT    5    6   35
CONECT    6    7    8   36
CONECT    7   37   38   39
CONECT    8    9    9   10
CONECT   10   11   21
CONECT   11   12   15   40
CONECT   12   13   13   14
CONECT   14   41
CONECT   15   16   42   43
CONECT   16   17   21   44
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   54   55
CONECT   26   56   57   58
END

HMDB0259575
     RDKit          3D
2'-Epi-Perindopril, (2'R)-
 58 59  0  0  0  0  0  0  0  0999 V2000
   -2.8398   -1.2719   -3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.0007   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.4837   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.7287   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.0109    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    0.3268    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    1.7721    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.5791    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.4347    1.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -0.5287    0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.3531    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.2931    3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.5226    3.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.0472    3.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.7968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.5975    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.2596   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.1709   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.0726   -2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.3928   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3333   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    0.3256    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -0.5511    1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.9058   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.5781    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641    0.8728    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.8068   -3.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.3681   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.7810   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.5198   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -1.2607   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.0383   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8487   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.8269    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.1796    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.1941   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    2.3478   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.1555    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.9300    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.4355    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.5472    4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.7492    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.3679    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.1789    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    0.9458    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    2.3601    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    1.1808   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.0411   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0430   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.9034   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -1.5076   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -0.1659   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.2710   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    1.2277   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.5021    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    1.5678    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409   -0.0919    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.3250    1.8815 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
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 21 10  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylate	Generator

Chemical Formula

C₁₉H₃₂N₂O₅

Average Molecular Weight

368.474

Monoisotopic Molecular Weight

368.231122138

IUPAC Name

1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid

Traditional Name

1-{2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl}-octahydroindole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(O)=O)C(=O)OCC

InChI Identifier

InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)

InChI Key

IPVQLZZIHOAWMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid ester
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Azacycle
Secondary aliphatic amine
Carboxylic acid
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.56	ALOGPS
logP	0.63	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.69 m³·mol⁻¹	ChemAxon
Polarizability	40.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.314	30932474
DeepCCS	[M-H]-	182.764	30932474
DeepCCS	[M-2H]-	217.716	30932474
DeepCCS	[M+Na]+	194.006	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Epi-Perindopril, (2'R)-	CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(O)=O)C(=O)OCC	3600.0	Standard polar	33892256
2'-Epi-Perindopril, (2'R)-	CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(O)=O)C(=O)OCC	2434.0	Standard non polar	33892256
2'-Epi-Perindopril, (2'R)-	CCCC(NC(C)C(=O)N1C2CCCCC2CC1C(O)=O)C(=O)OCC	2625.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Epi-Perindopril, (2'R)-,2TMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	2642.8	Semi standard non polar	33892256
2'-Epi-Perindopril, (2'R)-,2TMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	2682.6	Standard non polar	33892256
2'-Epi-Perindopril, (2'R)-,2TMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	3586.6	Standard polar	33892256
2'-Epi-Perindopril, (2'R)-,2TBDMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	3101.5	Semi standard non polar	33892256
2'-Epi-Perindopril, (2'R)-,2TBDMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	3068.6	Standard non polar	33892256
2'-Epi-Perindopril, (2'R)-,2TBDMS,isomer #1	CCCC(C(=O)OCC)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	3699.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9252000000-af59a56832317bf06420	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Epi-Perindopril, (2'R)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 45V, Negative-QTOF	splash10-014i-0900000000-c94df8e9506cf2739a24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 60V, Negative-QTOF	splash10-014i-1900000000-60e0efae24ef7925030a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 30V, Negative-QTOF	splash10-014i-0922000000-948c2a426a6a7e846f82	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 15V, Negative-QTOF	splash10-014i-0009000000-9d95501bb926768261ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 75V, Negative-QTOF	splash10-014i-1900000000-30bd7f9b9a82ea7863a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 30V, Positive-QTOF	splash10-00dj-7900000000-dc50eedc67fa88273cb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 20V, Positive-QTOF	splash10-00di-0911000000-bcbd5878353663a0becf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 75V, Positive-QTOF	splash10-0002-9000000000-9b9e44b45ecfc6b325c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 10V, Positive-QTOF	splash10-014i-0009000000-c0f0dd0396757c3cf0ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 30V, Positive-QTOF	splash10-00di-0900000000-f211486410a487cbafa6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 15V, Positive-QTOF	splash10-014i-0109000000-6b7af97db64233c5c261	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 45V, Positive-QTOF	splash10-00dj-9800000000-176eb3dd3f57d520ff9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 60V, Positive-QTOF	splash10-0002-9200000000-512f6514a1d1d330336f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 40V, Positive-QTOF	splash10-0002-9100000000-b7ff9447b924f0855be0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Epi-Perindopril, (2'R)- 50V, Positive-QTOF	splash10-0002-9000000000-4d9452d99f1522107772	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3380655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4169159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2'-Epi-Perindopril, (2'R)- (HMDB0259575)

MOL for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

3D MOL for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

3D SDF for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

3D-SDF for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

PDB for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

3D PDB for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

SMILES for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

INCHI for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

Structure for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

3D Structure for HMDB0259575 (2'-Epi-Perindopril, (2'R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra