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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:01:27 UTC

Update Date

2021-09-14 15:45:42 UTC

HMDB ID

HMDB0060574

Secondary Accession Numbers

HMDB60574

Metabolite Identification

Common Name

Perindoprilat

Description

Perindoprilat, also known as S 9780, 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. Perindoprilat is a very strong basic compound (based on its pKa). In humans, perindoprilat is involved in perindopril action pathway. It is also available in a generic form, perindopril erbumine. Perindopril, or perindopril arginine, (trade names include Coversyl and Aceon) is a long-acting ACE inhibitor. Perindoprilat is a metabolite of perindopril. Perindopril is used to treat high blood pressure, heart failure or stable coronary artery disease.

Structure

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

HMDB0060574
     RDKit          3D
Perindoprilat
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.6366   -0.3527   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.0287   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1121    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.7711    1.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1258   -1.0483    0.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    0.0268    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6861    0.9601   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5792   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7607   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    0.0955   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.4173    0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4463    1.4493    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.5729    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.3315    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    1.7887   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.6815   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202    0.4601   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.4605   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.0562    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4657    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.5005   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3990   -0.1283    2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    0.1128    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.1954    2.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.7433   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.4971   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -0.7880   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -1.9983   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.3507   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.9097   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.0471    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.8006    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.7271    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.6558    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.5310   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.2317   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.9433   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.1371   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.1669    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    1.8719    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    2.7724   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.0222   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    0.1138   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.4719   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.0879    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639   -1.2736   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4439    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -1.9934    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.6718    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.4911   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.0691   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.9985    3.6035 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
 21 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  1
  5 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  1  0
M  END


  Mrv0541 06151309592D          

 24 25  0  0  0  0            999 V2000
    0.8259   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -2.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7002    0.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9693   -2.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4453   -0.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7801   -0.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1127   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -1.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -3.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -3.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  2  1  6  0  0  0
 11  7  1  0  0  0  0
 11  9  1  1  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  1  0  0  0
 18 10  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060574

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
ODAIHABQVKJNIY-PEDHHIEDSA-N

> <FORMULA>
C17H28N2O5

> <MOLECULAR_WEIGHT>
340.4146

> <EXACT_MASS>
340.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80142567736615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.8543393113323409

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8531332911311797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.076256002237506

> <JCHEM_PKA_STRONGEST_BASIC>
8.058508652303178

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
86.17509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060574
     RDKit          3D
Perindoprilat
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.6366   -0.3527   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.0287   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1121    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.7711    1.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1258   -1.0483    0.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    0.0268    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6861    0.9601   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5792   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7607   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    0.0955   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.4173    0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4463    1.4493    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.5729    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.3315    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    1.7887   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.6815   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202    0.4601   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.4605   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.0562    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4657    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.5005   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3990   -0.1283    2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    0.1128    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.1954    2.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.7433   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.4971   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -0.7880   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -1.9983   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.3507   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.9097   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.0471    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.8006    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.7271    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.6558    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.5310   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.2317   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.9433   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.1371   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.1669    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    1.8719    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    2.7724   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.0222   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    0.1138   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.4719   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.0879    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639   -1.2736   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4439    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -1.9934    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.6718    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.4911   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.0691   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.9985    3.6035 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
 21 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  1
  5 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  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       1.542  -2.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.210  -5.278   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.875  -3.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.237   1.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.761   0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.209  -2.968   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.743   2.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.791  -0.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.314   0.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.210  -3.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.774   0.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.543  -3.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.298  -0.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.790  -0.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.544  -2.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.543  -5.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.254  -0.998   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.876  -2.968   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       9.544  -1.428   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      10.877  -3.738   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.876  -6.048   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.209  -6.048   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.399   0.032   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.574  -2.505   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3   12                                                       
CONECT    7    4   11                                                       
CONECT    8    5   13                                                       
CONECT    9   11   14                                                       
CONECT   10    2   15   18                                                  
CONECT   11    7    9   13                                                  
CONECT   12    6   16   18                                                  
CONECT   13    8   11   19                                                  
CONECT   14    9   17   19                                                  
CONECT   15   10   19   20                                                  
CONECT   16   12   21   22                                                  
CONECT   17   14   23   24                                                  
CONECT   18   10   12                                                       
CONECT   19   13   14   15                                                  
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0060574
HETATM    1  C1  UNL     1       5.637  -0.353  -1.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.664  -1.029  -1.068  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.395  -0.112   0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.413  -0.771   1.034  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.126  -1.048   0.518  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.259   0.027   0.200  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.686   0.960  -0.876  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.056  -0.579  -0.229  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.023  -1.761  -0.658  1.00  0.00           O  
HETATM   10  N2  UNL     1      -1.289   0.096  -0.172  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.542   1.417   0.334  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.446   1.449   1.837  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.572   2.573   2.371  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.236   0.332   2.586  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.958   1.789  -0.085  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.349   0.681  -1.023  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.820   0.460  -1.097  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.396  -0.460  -0.084  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.434  -1.056   0.886  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.131  -1.466   0.296  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.530  -0.501  -0.656  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.399  -0.128   2.367  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.319   0.113   2.926  1.00  0.00           O  
HETATM   24  O5  UNL     1       4.588   0.195   2.972  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.728   0.743  -1.770  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.353  -0.497  -3.049  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.661  -0.788  -1.809  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.122  -1.998  -0.688  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.723  -1.351  -1.535  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.181   0.910  -0.176  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.360  -0.047   0.714  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.875  -1.801   1.246  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.608  -1.727   1.114  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.013   0.656   1.091  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.361   0.531  -1.639  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.766   1.232  -1.483  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.037   1.943  -0.495  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.819   2.137  -0.076  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.982  -0.167   3.033  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.616   1.872   0.803  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.952   2.772  -0.574  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.023   1.022  -2.052  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.067   0.114  -2.136  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.300   1.472  -1.026  1.00  0.00           H  
HETATM   45  H21 UNL     1      -6.161   0.088   0.513  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.964  -1.274  -0.614  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.265  -0.444   1.805  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.938  -1.993   1.273  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.436  -1.672   1.158  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.273  -2.491  -0.157  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.313  -1.069  -1.606  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.620   0.998   3.603  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   22   32
CONECT    5    6   33
CONECT    6    7    8   34
CONECT    7   35   36   37
CONECT    8    9    9   10
CONECT   10   11   21
CONECT   11   12   15   38
CONECT   12   13   13   14
CONECT   14   39
CONECT   15   16   40   41
CONECT   16   17   21   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   51
CONECT   22   23   23   24
CONECT   24   52
END

HMDB0060574
     RDKit          3D
Perindoprilat
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.6366   -0.3527   -1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.0287   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.1121    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.7711    1.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1258   -1.0483    0.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    0.0268    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6861    0.9601   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.5792   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7607   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    0.0955   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.4173    0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4463    1.4493    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.5729    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.3315    2.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    1.7887   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.6815   -1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202    0.4601   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.4605   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.0562    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.4657    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.5005   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3990   -0.1283    2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    0.1128    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.1954    2.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.7433   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -0.4971   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -0.7880   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -1.9983   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.3507   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.9097   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -0.0471    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.8006    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.7271    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.6558    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.5310   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.2317   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.9433   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    2.1371   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.1669    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    1.8719    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    2.7724   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.0222   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    0.1138   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.4719   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605    0.0879    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639   -1.2736   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4439    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -1.9934    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.6718    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.4911   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.0691   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.9985    3.6035 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
 21 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  1
  5 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3AS,7as)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid	ChEBI
Perindoprilate	ChEBI
Perindoprilato	ChEBI
Perindoprilatum	ChEBI
Perondropilat	ChEBI
S 9780	ChEBI
S-9780	ChEBI
(2S,3AS,7as)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylate	Generator
Perindoprilic acid	Generator

Chemical Formula

C₁₇H₂₈N₂O₅

Average Molecular Weight

340.4146

Monoisotopic Molecular Weight

340.199822016

IUPAC Name

(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

Traditional Name

(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydroindole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

InChI Key

ODAIHABQVKJNIY-PEDHHIEDSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Azacycle
Carboxylic acid
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Amine
Organooxygen compound
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: HMDB0060574)

Organ

Kidney (HMDB: HMDB0060574)
Liver (HMDB: HMDB0060574)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060574)

Cellular substructure

Cytoplasm (HMDB: HMDB0060574)

Source

Exogenous

Exogenous (HMDB: HMDB0060574)

Endogenous

Endogenous (HMDB: HMDB0060574)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Perindopril Action Pathway (PathBank: SMP0000152)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.2 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	-0.85	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	8.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.18 m³·mol⁻¹	ChemAxon
Polarizability	35.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	181.047	31661259
DarkChem	[M-H]-	179.156	31661259
DeepCCS	[M+H]+	184.747	30932474
DeepCCS	[M-H]-	182.389	30932474
DeepCCS	[M-2H]-	215.708	30932474
DeepCCS	[M+Na]+	190.934	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.53 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1827 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1752.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	376.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	415.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	410.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1273.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	164.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perindoprilat	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O	3793.3	Standard polar	33892256
Perindoprilat	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O	2495.4	Standard non polar	33892256
Perindoprilat	CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O	2684.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perindoprilat,1TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	2475.0	Semi standard non polar	33892256
Perindoprilat,1TMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	2468.2	Semi standard non polar	33892256
Perindoprilat,1TMS,isomer #3	CCC[C@@H](C(=O)O)N([C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	2530.6	Semi standard non polar	33892256
Perindoprilat,2TMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C	2466.7	Semi standard non polar	33892256
Perindoprilat,2TMS,isomer #2	CCC[C@@H](C(=O)O)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	2532.0	Semi standard non polar	33892256
Perindoprilat,2TMS,isomer #3	CCC[C@@H](C(=O)O[Si](C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	2527.7	Semi standard non polar	33892256
Perindoprilat,3TMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	2570.8	Semi standard non polar	33892256
Perindoprilat,3TMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	2634.5	Standard non polar	33892256
Perindoprilat,3TMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C	3321.8	Standard polar	33892256
Perindoprilat,1TBDMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O	2739.7	Semi standard non polar	33892256
Perindoprilat,1TBDMS,isomer #2	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	2730.8	Semi standard non polar	33892256
Perindoprilat,1TBDMS,isomer #3	CCC[C@@H](C(=O)O)N([C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	2774.4	Semi standard non polar	33892256
Perindoprilat,2TBDMS,isomer #1	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)C(=O)O[Si](C)(C)C(C)(C)C	2949.5	Semi standard non polar	33892256
Perindoprilat,2TBDMS,isomer #2	CCC[C@@H](C(=O)O)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3018.9	Semi standard non polar	33892256
Perindoprilat,2TBDMS,isomer #3	CCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3013.0	Semi standard non polar	33892256
Perindoprilat,3TBDMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3242.5	Semi standard non polar	33892256
Perindoprilat,3TBDMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3219.3	Standard non polar	33892256
Perindoprilat,3TBDMS,isomer #1	CCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](C)C(=O)N1[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]2CCCC[C@@H]21)[Si](C)(C)C(C)(C)C	3575.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9231000000-e71ea119bf0251563b61	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat GC-MS (2 TMS) - 70eV, Positive	splash10-01bd-9334600000-bf3d4b6ebc4e62bbf9a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perindoprilat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 10V, Positive-QTOF	splash10-00dl-0439000000-17db85f693895392ff95	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 20V, Positive-QTOF	splash10-0007-4921000000-fb09ce0a8356924ca115	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 40V, Positive-QTOF	splash10-006y-7900000000-3e1b464a64811e91a206	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 10V, Negative-QTOF	splash10-000j-0079000000-856293c020a5dda22316	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 20V, Negative-QTOF	splash10-00r2-0693000000-af99c39ede124f9398d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 40V, Negative-QTOF	splash10-0g4i-6900000000-d7efbc6bea97e0574931	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 10V, Positive-QTOF	splash10-0006-0019000000-969427d4aa59b8f208ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 20V, Positive-QTOF	splash10-0007-1492000000-57f330fbe17ebe842ad8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 40V, Positive-QTOF	splash10-00di-1900000000-4b9a8e642bdb024ea0b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 10V, Negative-QTOF	splash10-000i-0009000000-fe8d534852414ce2806e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 20V, Negative-QTOF	splash10-000j-2897000000-04f35e056a25911cd9d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perindoprilat 40V, Negative-QTOF	splash10-014i-1900000000-515b0c415ae45406e439	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Perindopril Action Pathway		Not Available

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72022

PDB ID

X94

ChEBI ID

132041

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Perindoprilat (HMDB0060574)

MOL for HMDB0060574 (Perindoprilat)

3D MOL for HMDB0060574 (Perindoprilat)

3D SDF for HMDB0060574 (Perindoprilat)

3D-SDF for HMDB0060574 (Perindoprilat)

PDB for HMDB0060574 (Perindoprilat)

3D PDB for HMDB0060574 (Perindoprilat)

SMILES for HMDB0060574 (Perindoprilat)

INCHI for HMDB0060574 (Perindoprilat)

Structure for HMDB0060574 (Perindoprilat)

3D Structure for HMDB0060574 (Perindoprilat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra