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 17:03:54 UTC |
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Update Date | 2021-09-26 23:12:17 UTC |
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HMDB ID | HMDB0256549 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pilsicainide |
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Description | Pilsicainide belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Pilsicainide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pilsicainide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pilsicainide 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 | CC1=CC=CC(C)=C1N=C(O)CC12CCCN1CCC2 InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20) |
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Synonyms | Value | Source |
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Pilsicainida | ChEBI | Pilsicainidum | ChEBI | Pilzicainide | ChEBI | Pilsicainide HCL | ChEMBL | N-(2,6-Dimethylphenyl)-8-pyrrolizidineacetamide hydrochloride | MeSH | Pilsicainide | MeSH | 1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, hydrochloride (1:1) | MeSH | 1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, hydrochloride hemihydrate | MeSH | Pilsicainide hydrochloride | MeSH | Pilsicainide hydrochloride hemihydrate | MeSH | Pilsicainide hydrochloride hydrate | MeSH | Tetrahydro-1H-pyrrolizine-7a(5H)-aceto-2',6'-xylidide | MeSH |
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Chemical Formula | C17H24N2O |
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Average Molecular Weight | 272.392 |
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Monoisotopic Molecular Weight | 272.188863401 |
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IUPAC Name | N-(2,6-dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)ethanimidic acid |
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Traditional Name | N-(2,6-dimethylphenyl)-2-(hexahydropyrrolizin-7a-yl)ethanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=CC(C)=C1N=C(O)CC12CCCN1CCC2 |
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InChI Identifier | InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20) |
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InChI Key | BCQTVJKBTWGHCX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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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 | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Anilide
- M-xylene
- Xylene
- Pyrrolizidine
- N-arylamide
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Carboxamide group
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen 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 - Pilsicainide GC-MS (Non-derivatized) - 70eV, Positive | splash10-02hc-6920000000-506478b6320963870fd4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pilsicainide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pilsicainide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pilsicainide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Pilsicainide 10V, Positive-QTOF | splash10-00di-0970000000-1f370142e6fba5527e66 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pilsicainide 20V, Positive-QTOF | splash10-00di-0900000000-87b0c1a7e27fee9716b2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pilsicainide 40V, Positive-QTOF | splash10-00dl-7900000000-4faca1ba67e2081250e7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pilsicainide 10V, Negative-QTOF | splash10-00di-0290000000-803be3bfcd2c4d57948f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pilsicainide 20V, Negative-QTOF | splash10-00di-0940000000-59ae0aeffc201389864e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pilsicainide 40V, Negative-QTOF | splash10-00xr-1900000000-db411616dfcdf51344cc | 2016-08-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | 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 | DB12712 |
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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 | 4654 |
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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 | Pilsicainide |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 135127 |
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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 | - 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 ]
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