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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:23 UTC

Update Date

2021-09-26 23:07:50 UTC

HMDB ID

HMDB0254077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Libenzapril

Description

Libenzapril 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 a small amount of articles have been published on Libenzapril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Libenzapril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Libenzapril 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

  Mrv1652309112115132D          

 26 27  0  0  0  0            999 V2000
    6.0476   -4.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -4.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -6.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -6.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -5.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332   -6.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -5.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -3.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -3.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -6.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -8.0094    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 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

HMDB0254077
     RDKit          3D
Libenzapril
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1961   -1.4771    0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -0.6200    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -1.2814   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.4394   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.9030   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6953    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.0091    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.3521    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.6450    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.7522   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.3243   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    2.2475   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.8967   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    0.6418    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.2916    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.0502    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -1.0249    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.3414    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1224   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -2.5452   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -4.4227   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.8368    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9017    0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    1.9481    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.1719    2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    3.0058    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -1.5652    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -1.1213    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.5350   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    0.3537    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.2195   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -1.6609    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.2161   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.0628   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.4665   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.4737   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.0128    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.3480   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.3877    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    2.2808    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.2712   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.8454   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.2891   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    3.1895   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    2.6387   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.3870    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.2432    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.9016    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.4716    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -4.8682    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2970   -0.0835 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
 22  8  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 21 50  1  0
 26 51  1  0
M  END

  Mrv1652309112115132D          

 26 27  0  0  0  0            999 V2000
    6.0476   -4.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -4.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -6.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -6.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -5.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332   -6.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -5.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -3.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -3.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -6.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -8.0094    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 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>
HMDB0254077

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)

> <INCHI_KEY>
AXTCRUUITQKBAV-UHFFFAOYSA-N

> <FORMULA>
C18H25N3O5

> <MOLECULAR_WEIGHT>
363.414

> <EXACT_MASS>
363.179420917

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02346337448335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}hexanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-4.043329248572817

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7922385119845416

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.014473241006059

> <JCHEM_PKA_STRONGEST_BASIC>
10.207980911374516

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
93.80239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254077
     RDKit          3D
Libenzapril
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1961   -1.4771    0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -0.6200    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -1.2814   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.4394   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.9030   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6953    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.0091    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.3521    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.6450    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.7522   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.3243   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    2.2475   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.8967   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    0.6418    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.2916    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.0502    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -1.0249    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.3414    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1224   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -2.5452   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -4.4227   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.8368    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9017    0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    1.9481    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.1719    2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    3.0058    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -1.5652    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -1.1213    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.5350   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    0.3537    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.2195   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -1.6609    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.2161   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.0628   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.4665   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.4737   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.0128    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.3480   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.3877    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    2.2808    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.2712   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.8454   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.2891   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    3.1895   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    2.6387   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.3870    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.2432    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.9016    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.4716    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -4.8682    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2970   -0.0835 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
 22  8  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 21 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.289  -8.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.790  -8.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.994  -8.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.328  -8.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.662  -8.994   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.662 -10.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.328 -11.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.994 -10.534   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.790 -11.494   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.289 -11.151   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.329 -12.356   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.621  -9.764   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.081  -9.764   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.311  -8.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.771  -8.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001  -7.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.461  -7.097   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.691  -5.763   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.151  -5.763   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.081  -7.097   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.311  -5.763   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.621  -7.097   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.133 -12.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.605 -13.449   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.733 -12.402   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.947 -14.951   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   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    HMDB0254077
HETATM    1  N1  UNL     1       6.196  -1.477   0.977  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.497  -0.620   0.027  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.208  -1.281  -0.425  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.411  -0.439  -1.383  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.006   0.903  -0.790  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.175   0.695   0.475  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.021  -0.009   0.163  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.273   0.352   0.627  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.825   1.645   0.229  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.872   1.752  -0.807  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.215   1.324  -0.343  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.220   2.247  -0.520  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.508   1.897  -0.166  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.780   0.642   0.357  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.767  -0.292   0.540  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.475   0.050   0.189  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.571  -1.025   0.450  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.092  -2.341   0.723  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.334  -3.122  -0.507  1.00  0.00           C  
HETATM   20  O1  UNL     1      -3.157  -2.545  -1.602  1.00  0.00           O  
HETATM   21  O2  UNL     1      -3.739  -4.423  -0.497  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.170  -0.837   0.425  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.498  -1.902   0.178  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.100   1.948   1.206  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.287   2.172   2.168  1.00  0.00           O  
HETATM   26  O5  UNL     1       2.950   3.006   0.872  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.221  -1.565   0.757  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.086  -1.121   1.956  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.189  -0.535  -0.848  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.250   0.354   0.475  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.469  -2.219  -1.015  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.634  -1.661   0.426  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.043  -0.216  -2.286  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.542  -1.063  -1.689  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.391   1.466  -1.487  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.925   1.474  -0.584  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.847   0.013   1.149  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.967  -0.348  -0.817  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.183   0.388   1.771  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.176   2.281   1.103  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.045   2.271  -0.171  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.001   2.845  -1.065  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.599   1.289  -1.781  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.920   3.190  -0.933  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.285   2.639  -0.314  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.792   0.387   0.627  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.004  -1.243   0.928  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.159  -2.902   1.131  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.758  -2.472   1.557  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.224  -4.868   0.261  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.136   3.297  -0.084  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   24   37
CONECT    7    8   38
CONECT    8    9   22   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17
CONECT   17   18   22
CONECT   18   19   48   49
CONECT   19   20   20   21
CONECT   21   50
CONECT   22   23   23
CONECT   24   25   25   26
CONECT   26   51
END

HMDB0254077
     RDKit          3D
Libenzapril
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.1961   -1.4771    0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -0.6200    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -1.2814   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.4394   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.9030   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6953    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.0091    0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.3521    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.6450    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.7522   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.3243   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    2.2475   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.8967   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    0.6418    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.2916    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.0502    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -1.0249    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.3414    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1224   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -2.5452   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -4.4227   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.8368    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.9017    0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    1.9481    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.1719    2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    3.0058    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -1.5652    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -1.1213    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.5350   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    0.3537    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.2195   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -1.6609    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.2161   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.0628   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.4665   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.4737   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.0128    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.3480   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.3877    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    2.2808    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.2712   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    2.8454   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.2891   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    3.1895   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    2.6387   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.3870    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.2432    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.9016    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.4716    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -4.8682    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2970   -0.0835 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
 22  8  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 21 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅N₃O₅

Average Molecular Weight

363.414

Monoisotopic Molecular Weight

363.179420917

IUPAC Name

6-amino-2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}hexanoic acid

Traditional Name

6-amino-2-{[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O)C(O)=O

InChI Identifier

InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)

InChI Key

AXTCRUUITQKBAV-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
Benzazepine
Alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Azepine
Aralkylamine
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Lactam
Carboxamide group
Carboxylic acid
Secondary aliphatic amine
Azacycle
Secondary amine
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.7	ALOGPS
logP	-4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	38.02 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
DeepCCS	[M+H]+	193.254	30932474
DeepCCS	[M-H]-	190.896	30932474
DeepCCS	[M-2H]-	223.782	30932474
DeepCCS	[M+Na]+	199.347	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Libenzapril	NCCCCC(NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O)C(O)=O	4926.5	Standard polar	33892256
Libenzapril	NCCCCC(NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O)C(O)=O	2801.8	Standard non polar	33892256
Libenzapril	NCCCCC(NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O)C(O)=O	3205.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Libenzapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)C(=O)O[Si](C)(C)C	3058.5	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)C(=O)O[Si](C)(C)C	3215.1	Standard non polar	33892256
Libenzapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)C(=O)O[Si](C)(C)C	4056.9	Standard polar	33892256
Libenzapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	3017.9	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	3165.4	Standard non polar	33892256
Libenzapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	4361.0	Standard polar	33892256
Libenzapril,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CCC2=CC=CC=C21	3267.1	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CCC2=CC=CC=C21	3306.6	Standard non polar	33892256
Libenzapril,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CCC2=CC=CC=C21	4301.3	Standard polar	33892256
Libenzapril,3TMS,isomer #4	C[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3138.3	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #4	C[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3244.5	Standard non polar	33892256
Libenzapril,3TMS,isomer #4	C[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	4184.9	Standard polar	33892256
Libenzapril,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3275.1	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3297.5	Standard non polar	33892256
Libenzapril,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	4177.0	Standard polar	33892256
Libenzapril,3TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	3151.6	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	3213.3	Standard non polar	33892256
Libenzapril,3TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	4089.1	Standard polar	33892256
Libenzapril,3TMS,isomer #7	C[Si](C)(C)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3388.8	Semi standard non polar	33892256
Libenzapril,3TMS,isomer #7	C[Si](C)(C)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3343.5	Standard non polar	33892256
Libenzapril,3TMS,isomer #7	C[Si](C)(C)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	4302.5	Standard polar	33892256
Libenzapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC2=CC=CC=C21	3211.8	Semi standard non polar	33892256
Libenzapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC2=CC=CC=C21	3337.8	Standard non polar	33892256
Libenzapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CCC2=CC=CC=C21	3892.4	Standard polar	33892256
Libenzapril,4TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3101.5	Semi standard non polar	33892256
Libenzapril,4TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3267.4	Standard non polar	33892256
Libenzapril,4TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3799.3	Standard polar	33892256
Libenzapril,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CCC2=CC=CC=C21	3314.9	Semi standard non polar	33892256
Libenzapril,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CCC2=CC=CC=C21	3373.2	Standard non polar	33892256
Libenzapril,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)CCC2=CC=CC=C21	4030.0	Standard polar	33892256
Libenzapril,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	3328.5	Semi standard non polar	33892256
Libenzapril,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	3342.8	Standard non polar	33892256
Libenzapril,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C	3932.1	Standard polar	33892256
Libenzapril,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	3290.0	Semi standard non polar	33892256
Libenzapril,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	3382.0	Standard non polar	33892256
Libenzapril,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)CCC2=CC=CC=C21	3677.8	Standard polar	33892256
Libenzapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)C(=O)O[Si](C)(C)C(C)(C)C	3762.0	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)C(=O)O[Si](C)(C)C(C)(C)C	3834.3	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)C(=O)O[Si](C)(C)C(C)(C)C	4167.7	Standard polar	33892256
Libenzapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	3757.6	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	3772.1	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4371.3	Standard polar	33892256
Libenzapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CCC2=CC=CC=C21	3979.2	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CCC2=CC=CC=C21	3911.1	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CCC2=CC=CC=C21	4336.1	Standard polar	33892256
Libenzapril,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	3891.9	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	3836.1	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4269.3	Standard polar	33892256
Libenzapril,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3960.2	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3910.4	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1CCC2=CC=CC=C2N(CC(=O)O)C1=O	4244.3	Standard polar	33892256
Libenzapril,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	3878.0	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	3821.9	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	4197.9	Standard polar	33892256
Libenzapril,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	4044.4	Semi standard non polar	33892256
Libenzapril,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	3908.5	Standard non polar	33892256
Libenzapril,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2=CC=CC=C2N(CC(=O)O)C1=O	4345.9	Standard polar	33892256
Libenzapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4110.1	Semi standard non polar	33892256
Libenzapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4117.8	Standard non polar	33892256
Libenzapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4047.9	Standard polar	33892256
Libenzapril,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4031.1	Semi standard non polar	33892256
Libenzapril,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4044.4	Standard non polar	33892256
Libenzapril,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4016.6	Standard polar	33892256
Libenzapril,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4207.5	Semi standard non polar	33892256
Libenzapril,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4114.5	Standard non polar	33892256
Libenzapril,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN1C(=O)C(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)CCC2=CC=CC=C21	4141.5	Standard polar	33892256
Libenzapril,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	4205.4	Semi standard non polar	33892256
Libenzapril,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	4098.4	Standard non polar	33892256
Libenzapril,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1CCC2=CC=CC=C2N(CC(=O)O)C1=O)[Si](C)(C)C(C)(C)C	4074.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-9147000000-a071fb56543ef56d7751	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Libenzapril GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	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 - Libenzapril 10V, Positive-QTOF	splash10-03dj-0009000000-90e12cd22ccb58e285ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Libenzapril 20V, Positive-QTOF	splash10-0uxr-1129000000-d5596b350ef57e9be4de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Libenzapril 40V, Positive-QTOF	splash10-0g0b-7962000000-47f5600cb8008a0048fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Libenzapril 10V, Negative-QTOF	splash10-03di-0009000000-7b1a1247e495b0f6073b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Libenzapril 20V, Negative-QTOF	splash10-03e9-0449000000-bc39238413944c749890	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Libenzapril 40V, Negative-QTOF	splash10-05fr-2960000000-33a3fac6d5dfcacee437	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	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

51681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57327

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 Libenzapril (HMDB0254077)

MOL for HMDB0254077 (Libenzapril)

3D MOL for HMDB0254077 (Libenzapril)

3D SDF for HMDB0254077 (Libenzapril)

3D-SDF for HMDB0254077 (Libenzapril)

PDB for HMDB0254077 (Libenzapril)

3D PDB for HMDB0254077 (Libenzapril)

SMILES for HMDB0254077 (Libenzapril)

INCHI for HMDB0254077 (Libenzapril)

Structure for HMDB0254077 (Libenzapril)

3D Structure for HMDB0254077 (Libenzapril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra