Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:52:47 UTC |
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Update Date | 2021-09-14 15:18:18 UTC |
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HMDB ID | HMDB0061178 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Trandolapril-d5 Diketopiperazine |
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Description | Trandolapril-d5 Diketopiperazine belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Trandolapril-d5 Diketopiperazine is a metabolite of trandolapril. Trandolapril-d5 Diketopiperazine is an extremely weak basic (essentially neutral) compound (based on its pKa). Trandolapril is an ACE inhibitor used to treat high blood pressure, it may also be used to treat other conditions. It is marketed by Abbott Laboratories with the brand name Mavik. |
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Structure | [H][C@@]12C[C@]3([H])N(C(=O)[C@H](C)N([C@H](CCC4=CC=CC=C4)C(=O)OCC)C3=O)[C@@]1([H])CCCC2 InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20+,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H32N2O4 |
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Average Molecular Weight | 412.5219 |
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Monoisotopic Molecular Weight | 412.236207522 |
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IUPAC Name | ethyl (2R)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-dodecahydropiperazino[1,2-a]indol-2-yl]-4-phenylbutanoate |
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Traditional Name | ethyl (2R)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-octahydro-3H-piperazino[1,2-a]indol-2-yl]-4-phenylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@]3([H])N(C(=O)[C@H](C)N([C@H](CCC4=CC=CC=C4)C(=O)OCC)C3=O)[C@@]1([H])CCCC2 |
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InChI Identifier | InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20+,21-/m0/s1 |
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InChI Key | AKUCMKAPHCGRFV-OSTWSGHESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid esters |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Indole or derivatives
- Dioxopiperazine
- 2,5-dioxopiperazine
- Fatty acid ester
- N-alkylpiperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Piperazine
- Benzenoid
- Fatty acyl
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Lactam
- Carboxylic acid ester
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Trandolapril-d5 Diketopiperazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00nf-9807000000-75db03bb966150a9dfbe | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Trandolapril-d5 Diketopiperazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 10V, Positive-QTOF | splash10-03di-0003900000-33bb7d7761b6aa0e20d6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 20V, Positive-QTOF | splash10-000i-3339100000-d1d882cce077dd869bce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 40V, Positive-QTOF | splash10-00e9-9811000000-150f94604cea84202cf2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 10V, Negative-QTOF | splash10-03xr-1108900000-44aeef12fe21c4f7feb9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 20V, Negative-QTOF | splash10-044s-4694200000-8ee33fd2700ef38bc4f3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 40V, Negative-QTOF | splash10-0fdy-8940000000-5a01020b837b063d6d6a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 10V, Negative-QTOF | splash10-03di-1007900000-66e0a74a0087400e32c5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 20V, Negative-QTOF | splash10-01bc-3169200000-9d979c45a5f4e43f14d1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 40V, Negative-QTOF | splash10-05ai-0290100000-fc3e303e43ad7f310d00 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 10V, Positive-QTOF | splash10-03xr-0009800000-48795c5854c68ab0fba1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 20V, Positive-QTOF | splash10-03k9-2849600000-f76a32c994e59728cf3d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trandolapril-d5 Diketopiperazine 40V, Positive-QTOF | splash10-01b9-2910000000-946b16fb3745a9be37f4 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 71752645 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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