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 07:19:33 UTC |
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Update Date | 2021-09-26 23:01:43 UTC |
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HMDB ID | HMDB0250321 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Clevidipine |
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Description | Clevidipine, also known as cleviprex, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Clevidipine is a drug which is used for the reduction of blood pressure when when oral antihypertensive therapy is not feasible or not desirable. Based on a literature review very few articles have been published on Clevidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clevidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clevidipine 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 | CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3 |
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Synonyms | Value | Source |
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Clevidipine butyrate | Kegg | Cleviprex | Kegg | Clevidipine butyric acid | Generator | Butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | MeSH | Methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid | Generator |
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Chemical Formula | C21H23Cl2NO6 |
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Average Molecular Weight | 456.316 |
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Monoisotopic Molecular Weight | 455.090242887 |
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IUPAC Name | methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate |
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Traditional Name | methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC |
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InChI Identifier | InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3 |
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InChI Key | KPBZROQVTHLCDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Hydropyridines |
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Direct Parent | Dihydropyridinecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dihydropyridinecarboxylic acid derivative
- Tricarboxylic acid or derivatives
- 1,2-dichlorobenzene
- Chlorobenzene
- Acylal
- Fatty acid ester
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Secondary amine
- Enamine
- Azacycle
- Secondary aliphatic amine
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organooxygen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- 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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Clevidipine,1TMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 3062.5 | Semi standard non polar | 33892256 | Clevidipine,1TMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 2529.6 | Standard non polar | 33892256 | Clevidipine,1TMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 4036.0 | Standard polar | 33892256 | Clevidipine,1TBDMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 3275.2 | Semi standard non polar | 33892256 | Clevidipine,1TBDMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 2761.6 | Standard non polar | 33892256 | Clevidipine,1TBDMS,isomer #1 | CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl | 4033.8 | 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 - Clevidipine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9005200000-98df3b31c9d7a0ea8c9b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clevidipine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Clevidipine , positive-QTOF | splash10-0059-0015900000-5d813bb035601f752e65 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Clevidipine , positive-QTOF | splash10-000l-0019000000-3e3b6549a7821bc27951 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 10V, Positive-QTOF | splash10-059i-9008100000-153ee29cfcb6dfa77efc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 20V, Positive-QTOF | splash10-00dr-9046000000-218219f66c08cdfbbf77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 40V, Positive-QTOF | splash10-00fu-8193000000-b3a1e799ddf3fccfe407 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 10V, Negative-QTOF | splash10-014i-9005300000-55fb7a320bd4e785d686 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 20V, Negative-QTOF | splash10-0fri-8019000000-f6a29f367280ef5a5809 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 40V, Negative-QTOF | splash10-014i-9038000000-73d4443b6ba434fe955f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 10V, Positive-QTOF | splash10-052r-0009300000-d9dc6ba0a22d25f76bb0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 20V, Positive-QTOF | splash10-0a4i-0239000000-4d5f4e7491bf6796e5a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 40V, Positive-QTOF | splash10-0006-4394000000-13e58fdf70cf215717c6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 10V, Negative-QTOF | splash10-0udi-0009100000-f5a663becfb61e994b0a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 20V, Negative-QTOF | splash10-000i-9004000000-affe81c5e27270212cc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clevidipine 40V, Negative-QTOF | splash10-001i-9021000000-6372b017c8ce4be6be65 | 2021-10-12 | Wishart Lab | View Spectrum |
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