Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:15:54 UTC |
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Update Date | 2021-09-26 22:58:11 UTC |
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HMDB ID | HMDB0248095 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Alacepril |
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Description | Alacepril belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Alacepril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alacepril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alacepril 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. |
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Structure | CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27) |
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Synonyms | Not Available |
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Chemical Formula | C20H26N2O5S |
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Average Molecular Weight | 406.5 |
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Monoisotopic Molecular Weight | 406.156243119 |
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IUPAC Name | 2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid |
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Traditional Name | 2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27) |
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InChI Key | FHHHOYXPRDYHEZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Phenylalanine or derivatives
- Proline or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Carboxamide group
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Thiocarboxylic acid or derivatives
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Alacepril,2TMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 3019.5 | Semi standard non polar | 33892256 | Alacepril,2TMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 3072.1 | Standard non polar | 33892256 | Alacepril,2TMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 3984.5 | Standard polar | 33892256 | Alacepril,2TBDMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3506.3 | Semi standard non polar | 33892256 | Alacepril,2TBDMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3453.9 | Standard non polar | 33892256 | Alacepril,2TBDMS,isomer #1 | CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4082.2 | Standard polar | 33892256 |
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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 - Alacepril GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9332000000-49b3a8740dcbc302317b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Alacepril GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Alacepril GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Alacepril GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Alacepril GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Alacepril GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Alacepril 10V, Negative-QTOF | splash10-0a4i-1015900000-34f66e3aa3be654ff5d7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alacepril 20V, Negative-QTOF | splash10-01vo-9123000000-2337c0bd81fde7f34795 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alacepril 40V, Negative-QTOF | splash10-00xu-9550000000-4a6fe326336d6cca616a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alacepril 10V, Positive-QTOF | splash10-0a5i-0549700000-c2d097dfc3daae84c618 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alacepril 20V, Positive-QTOF | splash10-0079-4901000000-70751751bab04ed25f1c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alacepril 40V, Positive-QTOF | splash10-00di-9700000000-3bac8fe856bf2f6bb0d7 | 2021-10-12 | Wishart Lab | View Spectrum |
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