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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2)transporters (2) Show 4 proteins XML

enzymes (2)transporters (2) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014829

Secondary Accession Numbers

HMDB14829

Metabolite Identification

Common Name

Moexipril

Description

Moexipril, also known as uniretic or univasc, 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. Moexipril is a drug which is used for the treatment of hypertension. Moexipril is highly lipophilic, and is in the same hydrophobic range as quinapril, benazepril, and ramipril. Blockage of angiotensin II limits hypertension within the vasculature. Moexipril is a very strong basic compound (based on its pKa). In humans, moexipril is involved in moexipril action pathway. Reaction of the product with hydrogen chloride then cleaves the tert-butyl group to give the half acid (3). This blocks the conversion of angiotensin I to angiotensin II.

Structure

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

691
  Mrv0541 02231214562D          

 36 38  0  0  1  0            999 V2000
    3.0790    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    2.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6744    2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  6  0  0  0
 17  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
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 15 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0014829
     RDKit          3D
Moexipril
 70 72  0  0  0  0  0  0  0  0999 V2000
    4.5444   -4.4350    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -3.8111    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -2.4704    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -2.1758   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.0154   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7855   -0.1149    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3627    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    2.0222    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    2.3263   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    2.9750   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    3.3219   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    3.0237   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    2.3942    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.6248   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.2328   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6638    1.4643   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.5513   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -1.5566    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4915   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.4234    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3333    0.6968    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6785    2.6849    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3984    0.2507   -1.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6655    0.5094   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.4810   -3.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -0.3076   -3.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -5.4237    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -3.7988    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -4.6041    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -3.7504    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.3795   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -0.3597   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4326   -0.5830    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    1.5465    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.8743    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    2.1014   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3766    2.1734    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0780    1.4010   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    1.9573   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.2574   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.7312    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2205   -2.5401    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951    3.3711    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6553    3.1103    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    2.7483   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.2966   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.9842   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.9378   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.4878   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.2707   -2.9451 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  6 15  1  0
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 33 69  1  6
 36 70  1  0
M  END

691
  Mrv0541 02231214562D          

 36 38  0  0  1  0            999 V2000
    3.0790    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    2.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6500   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
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 29 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014829

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
UWWDHYUMIORJTA-HSQYWUDLSA-N

> <FORMULA>
C27H34N2O7

> <MOLECULAR_WEIGHT>
498.5681

> <EXACT_MASS>
498.236601452

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55409291253267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.5021216796848502

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462317868464526

> <JCHEM_PKA_STRONGEST_BASIC>
5.195653535338283

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
132.88219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moexipril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014829
     RDKit          3D
Moexipril
 70 72  0  0  0  0  0  0  0  0999 V2000
    4.5444   -4.4350    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -3.8111    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -2.4704    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -2.1758   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.0154   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -0.6436   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7855   -0.1149    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3627    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    2.0222    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    2.3263   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    2.9750   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    3.3219   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    3.0237   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    2.3942    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.6248   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.2328   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6638    1.4643   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.5513   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -1.5566    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4915   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.4234    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -0.6310    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -1.2274    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.5829    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361   -1.1721    2.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.4798    2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.6968    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063    1.3708    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    2.6849    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    1.2849    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.6301   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.3532   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.2507   -1.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6655    0.5094   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.4810   -3.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -0.3076   -3.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -5.4237    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -3.7988    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -4.6041    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -3.7504    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.3795   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -0.3597   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.4418    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.5830    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    1.5465    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.8743    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    2.1014   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    3.2185   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163    3.8193   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    3.2871   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    2.1734    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.4994   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.6766    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.4010   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    1.9573   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.2574   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.7312    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -2.2921   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -2.2429    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348   -3.1236    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628   -2.9027    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -2.5401    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951    3.3711    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6553    3.1103    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    2.7483   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.2966   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.9842   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.9378   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.4878   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.2707   -2.9451 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 14  9  1  0
 33 20  1  0
 31 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  6
 36 70  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 691                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.747   2.841   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081   6.691   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.185   5.188   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.185   2.034   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.747   4.381   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.414  -4.089   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -1.779   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.415   2.841   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.747  -0.239   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.415   4.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   5.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   2.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   4.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.082   2.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   2.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.459   5.205   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   5.151   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.459   2.018   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854   4.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.854   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081  -4.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -2.549   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -4.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.748  -4.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.415  -6.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.179   6.728   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.179   0.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080  -4.859   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.082  -4.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.748  -7.169   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.082  -6.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -6.399   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   19                                                            
CONECT    3   23   30                                                       
CONECT    4   24   31                                                       
CONECT    5   19                                                            
CONECT    6   26   32                                                       
CONECT    7   26                                                            
CONECT    8   10   12   16                                                  
CONECT    9   15   17                                                       
CONECT   10    8   11   19                                                  
CONECT   11   10   13                                                       
CONECT   12    8   14                                                       
CONECT   13   11   14   18                                                  
CONECT   14   12   13   20                                                  
CONECT   15    9   16   22                                                  
CONECT   16    1    8   15                                                  
CONECT   17    9   21   26                                                  
CONECT   18   13   23                                                       
CONECT   19    2    5   10                                                  
CONECT   20   14   24                                                       
CONECT   21   17   25                                                       
CONECT   22   15                                                            
CONECT   23    3   18   24                                                  
CONECT   24    4   20   23                                                  
CONECT   25   21   27                                                       
CONECT   26    6    7   17                                                  
CONECT   27   25   28   29                                                  
CONECT   28   27   33                                                       
CONECT   29   27   34                                                       
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    6   36                                                       
CONECT   33   28   35                                                       
CONECT   34   29   35                                                       
CONECT   35   33   34                                                       
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0014829
HETATM    1  C1  UNL     1       4.544  -4.435   1.384  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.208  -3.811   0.202  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.771  -2.470   0.069  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.427  -2.176  -0.099  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.522  -3.015  -0.142  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.121  -0.644  -0.239  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.786  -0.115   0.985  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.827   1.363   1.138  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.699   2.022   0.151  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.299   2.326  -1.103  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.158   2.975  -2.011  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.431   3.322  -1.658  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.853   3.024  -0.400  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.013   2.394   0.476  1.00  0.00           C  
HETATM   15  N1  UNL     1       1.767  -0.625  -0.398  1.00  0.00           N  
HETATM   16  C13 UNL     1       0.733   0.233  -0.185  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.664   1.464  -0.985  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.521  -0.551  -0.050  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.317  -1.557   0.791  1.00  0.00           O  
HETATM   20  N2  UNL     1      -1.782  -0.492  -0.556  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.783  -1.423   0.084  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.008  -0.631   0.382  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.992  -1.227   1.187  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.162  -0.583   1.525  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.136  -1.172   2.321  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.990  -2.480   2.838  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.333   0.697   1.033  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.506   1.371   1.359  1.00  0.00           O  
HETATM   29  C22 UNL     1      -7.678   2.685   0.849  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.369   1.285   0.243  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.187   0.630  -0.097  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.189   1.353  -0.979  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.398   0.251  -1.616  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.665   0.509  -2.829  1.00  0.00           C  
HETATM   35  O6  UNL     1      -1.962   1.481  -3.566  1.00  0.00           O  
HETATM   36  O7  UNL     1      -0.620  -0.308  -3.219  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.095  -5.424   1.079  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.730  -3.799   1.819  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.311  -4.604   2.175  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.308  -3.750   0.379  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.974  -4.379  -0.720  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.689  -0.360  -1.122  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.872  -0.442   0.920  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.433  -0.583   1.928  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.339   1.547   2.148  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.849   1.874   1.144  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.340   2.101  -1.522  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.837   3.218  -3.015  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.116   3.819  -2.327  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.871   3.287  -0.080  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.377   2.173   1.461  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.464  -1.499  -0.985  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.791   0.677   0.920  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.078   1.401  -2.013  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.342   1.957  -0.944  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.322   2.257  -0.489  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.357  -1.731   1.046  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.956  -2.292  -0.552  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.845  -2.243   1.571  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.635  -3.124   1.992  1.00  0.00           H  
HETATM   61  H25 UNL     1      -7.963  -2.903   3.169  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.221  -2.540   3.624  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.895   3.371   1.282  1.00  0.00           H  
HETATM   64  H28 UNL     1      -8.655   3.110   1.200  1.00  0.00           H  
HETATM   65  H29 UNL     1      -7.601   2.748  -0.245  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.486   2.297  -0.156  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.715   1.984  -1.728  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.540   1.938  -0.314  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.287  -0.488  -1.945  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.520  -1.271  -2.945  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   14
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   51
CONECT   15   16   52
CONECT   16   17   18   53
CONECT   17   54   55   56
CONECT   18   19   19   20
CONECT   20   21   33
CONECT   21   22   57   58
CONECT   22   23   23   31
CONECT   23   24   59
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   60   61   62
CONECT   27   28   30
CONECT   28   29
CONECT   29   63   64   65
CONECT   30   31   31   66
CONECT   31   32
CONECT   32   33   67   68
CONECT   33   34   69
CONECT   34   35   35   36
CONECT   36   70
END

HMDB0014829
     RDKit          3D
Moexipril
 70 72  0  0  0  0  0  0  0  0999 V2000
    4.5444   -4.4350    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -3.8111    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -2.4704    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -2.1758   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -3.0154   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -0.6436   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7855   -0.1149    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    1.3627    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    2.0222    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    2.3263   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    2.9750   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    3.3219   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    3.0237   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    2.3942    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.6248   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.2328   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6638    1.4643   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.5513   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -1.5566    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4915   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -1.4234    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -0.6310    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -1.2274    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.5829    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361   -1.1721    2.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.4798    2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    0.6968    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063    1.3708    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    2.6849    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    1.2849    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.6301   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.3532   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.2507   -1.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6655    0.5094   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.4810   -3.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -0.3076   -3.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -5.4237    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -3.7988    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -4.6041    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -3.7504    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.3795   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -0.3597   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.4418    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.5830    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    1.5465    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.8743    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    2.1014   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    3.2185   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163    3.8193   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    3.2871   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    2.1734    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.4994   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    0.6766    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.4010   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    1.9573   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.2574   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.7312    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -2.2921   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -2.2429    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348   -3.1236    1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628   -2.9027    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205   -2.5401    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951    3.3711    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6553    3.1103    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    2.7483   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    2.2966   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.9842   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.9378   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -0.4878   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.2707   -2.9451 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 14  9  1  0
 33 20  1  0
 31 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  6
 36 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Uniretic	HMDB
Univasc	HMDB
2-((1-Ethoxycarbony)-3-phenylpropylamino-1-oxopropyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	HMDB
Fempress	HMDB
Moexipril hydrochloride	HMDB
Moex	HMDB
Perdix	HMDB

Chemical Formula

C₂₇H₃₄N₂O₇

Average Molecular Weight

498.5681

Monoisotopic Molecular Weight

498.236601452

IUPAC Name

(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Traditional Name

moexipril

CAS Registry Number

103775-10-6

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O

InChI Identifier

InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

InChI Key

UWWDHYUMIORJTA-HSQYWUDLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid ester
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Ether
Secondary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

peptide (CHEBI:6960 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014829)
Membrane (HMDB: HMDB0014829)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Moexipril Action Pathway (PathBank: SMP0000151)

Metabolic pathway

Moexipril Metabolism Pathway (PathBank: SMP0000595)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0058 g/L	Not Available
LogP	2.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.625	31661259
DarkChem	[M-H]-	209.556	31661259
DeepCCS	[M+H]+	205.658	30932474
DeepCCS	[M-H]-	203.262	30932474
DeepCCS	[M-2H]-	236.146	30932474
DeepCCS	[M+Na]+	211.57	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	222.6	32859911
AllCCS	[M+Na]+	223.0	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moexipril	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	5043.7	Standard polar	33892256
Moexipril	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	3251.7	Standard non polar	33892256
Moexipril	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O	3726.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moexipril,1TMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C	3709.9	Semi standard non polar	33892256
Moexipril,1TMS,isomer #2	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O)[Si](C)(C)C	3698.5	Semi standard non polar	33892256
Moexipril,2TMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3659.2	Semi standard non polar	33892256
Moexipril,2TMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3509.3	Standard non polar	33892256
Moexipril,2TMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C)[Si](C)(C)C	4696.0	Standard polar	33892256
Moexipril,1TBDMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3924.7	Semi standard non polar	33892256
Moexipril,1TBDMS,isomer #2	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	3949.5	Semi standard non polar	33892256
Moexipril,2TBDMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4112.9	Semi standard non polar	33892256
Moexipril,2TBDMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.0	Standard non polar	33892256
Moexipril,2TBDMS,isomer #1	CCOC(=O)[C@H](CCC1=CC=CC=C1)N([C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4788.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moexipril GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2321900000-ca0e1fd0441e1f76dfdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moexipril GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3212910000-95f4a4b0f3fb4094c744	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moexipril 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 - Moexipril 10V, Positive-QTOF	splash10-000t-0140900000-2c7454e960056ac34ed5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 20V, Positive-QTOF	splash10-001l-2690200000-25feb6ee808beb6ffbba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 40V, Positive-QTOF	splash10-01ox-2920000000-d8aaab916cacbcd0ddcf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 10V, Negative-QTOF	splash10-0udj-0000900000-b4425b2ee0ab0fd1890f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 20V, Negative-QTOF	splash10-0f72-1130900000-1b28d43915485a97d315	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 40V, Negative-QTOF	splash10-000b-7982500000-d9c37f4ac85f5e1f947e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 10V, Positive-QTOF	splash10-0002-0010900000-b287c0e1e1bfc2974df2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 20V, Positive-QTOF	splash10-0kdj-0122900000-ef4f9d1388b5501b40b8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 40V, Positive-QTOF	splash10-0006-2920000000-3fb5c276551a4fde7e5f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 10V, Negative-QTOF	splash10-0002-0000900000-e1a82b1fe14960fc79da	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 20V, Negative-QTOF	splash10-009e-1263900000-e23b604b01333be7cdb9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moexipril 40V, Negative-QTOF	splash10-03di-0890200000-01110f9e1210c08e59aa	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Moexipril Action Pathway		Not Available
Moexipril Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00691	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00691	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00691

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82418

KEGG Compound ID

C07704

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moexipril

METLIN ID

Not Available

PubChem Compound

91270

PDB ID

Not Available

ChEBI ID

288707

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

Chrysant SG, Chrysant GS: Pharmacological and clinical profile of moexipril: a concise review. J Clin Pharmacol. 2004 Aug;44(8):827-36. [PubMed:15286086 ]
Stimpel M, Koch B, Oparil S: Antihypertensive treatment in postmenopausal women: results from a prospective, randomized, double-blind, controlled study comparing an ACE inhibitor (moexipril) with a diuretic (hydrochlorothiazide). Cardiology. 1998 May;89(4):271-6. [PubMed:9643274 ]
Grass GM, Morehead WT: Evidence for site-specific absorption of a novel ACE inhibitor. Pharm Res. 1989 Sep;6(9):759-65. [PubMed:2554270 ]
White WB, Whelton A, Fox AA, Stimpel M, Kaihlanen PM: Tricenter assessment of the efficacy of the ACE inhibitor, moexipril, by ambulatory blood pressure monitoring. J Clin Pharmacol. 1995 Mar;35(3):233-8. [PubMed:7608310 ]
Persson B, Stimpel M: Evaluation of the antihypertensive efficacy and tolerability of moexipril, a new ACE inhibitor, compared to hydrochlorothiazide in elderly patients. Eur J Clin Pharmacol. 1996;50(4):259-64. [PubMed:8803515 ]
Brogden RN, Wiseman LR: Moexipril. A review of its use in the management of essential hypertension. Drugs. 1998 Jun;55(6):845-60. [PubMed:9617599 ]
White CM: Pharmacologic, pharmacokinetic, and therapeutic differences among ACE inhibitors. Pharmacotherapy. 1998 May-Jun;18(3):588-99. [PubMed:9620109 ]
Blacher J, Raison J, Amah G, Schiemann AL, Stimpel M, Safar ME: Increased arterial distensibility in postmenopausal hypertensive women with and without hormone replacement therapy after acute administration of the ACE inhibitor moexipril. Cardiovasc Drugs Ther. 1998 Sep;12(4):409-14. [PubMed:9825188 ]
Cawello W, Boekens H, Waitzinger J, Miller U: Moexipril shows a long duration of action related to an extended pharmacokinetic half-life and prolonged ACE inhibition. Int J Clin Pharmacol Ther. 2002 Jan;40(1):9-17. [PubMed:11837383 ]
Asmar R, Sayegh F, Tracz W, Hlawaty M, Olszowska M, Jourde M, Vincent M, Goujoun B, Maldonado J: Reversal of left ventricular hypertrophy with the ACE inhibitor moexipril in patients with essential hypertension. Acta Cardiol. 2002 Feb;57(1):31-2. [PubMed:11918132 ]
Chrysant SG, Chrysant GS: Pharmacological profile and clinical use of moexipril. Expert Rev Cardiovasc Ther. 2003 Sep;1(3):345-52. [PubMed:15030263 ]
Spinar J, Vitovec J: MORE--MOexipril and REgression of left ventricle hypertrophy in combination therapy A multicentric open label clinical trial. Int J Cardiol. 2005 Apr 20;100(2):199-206. [PubMed:15823625 ]
Kalasz H, Petroianu G, Tekes K, Klebovich I, Ludanyi K, Gulyas Z: Metabolism of moexipril to moexiprilat: determination of in vitro metabolism using HPLC-ES-MS. Med Chem. 2007 Jan;3(1):101-6. [PubMed:17266629 ]
Chrysant GS, Nguyen PK: Moexipril and left ventricular hypertrophy. Vasc Health Risk Manag. 2007;3(1):23-30. [PubMed:17583172 ]

Enzymes

Enzyme Details

1. Angiotensin-converting enzyme

General function:: Involved in metallopeptidase activity
Specific function:: Converts angiotensin I to angiotensin II by release of the terminal His-Leu, this results in an increase of the vasoconstrictor activity of angiotensin. Also able to inactivate bradykinin, a potent vasodilator. Has also a glycosidase activity which releases GPI-anchored proteins from the membrane by cleaving the mannose linkage in the GPI moiety
Gene Name:: ACE
Uniprot ID:: P12821
Molecular weight:: 149713.7

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Chrysant SG, Chrysant GS: Pharmacological and clinical profile of moexipril: a concise review. J Clin Pharmacol. 2004 Aug;44(8):827-36. [PubMed:15286086 ]
Edling O, Bao G, Feelisch M, Unger T, Gohlke P: Moexipril, a new angiotensin-converting enzyme (ACE) inhibitor: pharmacological characterization and comparison with enalapril. J Pharmacol Exp Ther. 1995 Nov;275(2):854-63. [PubMed:7473177 ]
Song JC, White CM: Clinical pharmacokinetics and selective pharmacodynamics of new angiotensin converting enzyme inhibitors: an update. Clin Pharmacokinet. 2002;41(3):207-24. [PubMed:11929321 ]

Enzyme Details

2. Angiotensin-converting enzyme 2

General function:: Involved in metallopeptidase activity
Specific function:: Carboxypeptidase which converts angiotensin I to angiotensin 1-9, a peptide of unknown function, and angiotensin II to angiotensin 1-7, a vasodilator. Also able to hydrolyze apelin-13 and dynorphin-13 with high efficiency. May be an important regulator of heart function. In case of human coronaviruses SARS and HCoV-NL63 infections, serve as functional receptor for the spike glycoprotein of both coronaviruses.
Gene Name:: ACE2
Uniprot ID:: Q9BYF1
Molecular weight:: 92462.4

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Chrysant SG, Chrysant GS: Pharmacological and clinical profile of moexipril: a concise review. J Clin Pharmacol. 2004 Aug;44(8):827-36. [PubMed:15286086 ]
Edling O, Bao G, Feelisch M, Unger T, Gohlke P: Moexipril, a new angiotensin-converting enzyme (ACE) inhibitor: pharmacological characterization and comparison with enalapril. J Pharmacol Exp Ther. 1995 Nov;275(2):854-63. [PubMed:7473177 ]
Song JC, White CM: Clinical pharmacokinetics and selective pharmacodynamics of new angiotensin converting enzyme inhibitors: an update. Clin Pharmacokinet. 2002;41(3):207-24. [PubMed:11929321 ]

Transporters

Enzyme Details

1. Solute carrier family 15 member 1

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides. May constitute a major route for the absorption of protein digestion end-products
Gene Name:: SLC15A1
Uniprot ID:: P46059
Molecular weight:: 78805.3

References

Knutter I, Wollesky C, Kottra G, Hahn MG, Fischer W, Zebisch K, Neubert RH, Daniel H, Brandsch M: Transport of angiotensin-converting enzyme inhibitors by H+/peptide transporters revisited. J Pharmacol Exp Ther. 2008 Nov;327(2):432-41. doi: 10.1124/jpet.108.143339. Epub 2008 Aug 19. [PubMed:18713951 ]

Enzyme Details

2. Solute carrier family 15 member 2

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides
Gene Name:: SLC15A2
Uniprot ID:: Q16348
Molecular weight:: 81782.8

References

Knutter I, Wollesky C, Kottra G, Hahn MG, Fischer W, Zebisch K, Neubert RH, Daniel H, Brandsch M: Transport of angiotensin-converting enzyme inhibitors by H+/peptide transporters revisited. J Pharmacol Exp Ther. 2008 Nov;327(2):432-41. doi: 10.1124/jpet.108.143339. Epub 2008 Aug 19. [PubMed:18713951 ]

Showing metabocard for Moexipril (HMDB0014829)

MOL for HMDB0014829 (Moexipril)

3D MOL for HMDB0014829 (Moexipril)

3D SDF for HMDB0014829 (Moexipril)

3D-SDF for HMDB0014829 (Moexipril)

PDB for HMDB0014829 (Moexipril)

3D PDB for HMDB0014829 (Moexipril)

SMILES for HMDB0014829 (Moexipril)

INCHI for HMDB0014829 (Moexipril)

Structure for HMDB0014829 (Moexipril)

3D Structure for HMDB0014829 (Moexipril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

Transporters

References

References