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 14:16:40 UTC |
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Update Date | 2021-09-26 23:09:07 UTC |
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HMDB ID | HMDB0254822 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Modecainide |
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Description | Modecainide belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on Modecainide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Modecainide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Modecainide 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 | COC1=C(O)C=CC(=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26) |
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Synonyms | Value | Source |
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3-Methoxy-4-hydroxyencainide | MeSH | 3-Methoxy-O-demethyl-encainide | MeSH | 3-Methoxy-O-demethylencainide | MeSH | 3-Methoxy-O-demethylencainide, (+-)-isomer | MeSH | 3-Methoxy-O-desmethylencainide | MeSH |
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Chemical Formula | C22H28N2O3 |
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Average Molecular Weight | 368.477 |
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Monoisotopic Molecular Weight | 368.20999277 |
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IUPAC Name | 4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide |
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Traditional Name | 4-hydroxy-3-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C |
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InChI Identifier | InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26) |
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InChI Key | LBYXPDAENJSHDD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- Methoxyphenol
- Benzamide
- Benzoic acid or derivatives
- Alkaloid or derivatives
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Piperidine
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Amine
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 184.261 | 30932474 | DeepCCS | [M-H]- | 181.903 | 30932474 | DeepCCS | [M-2H]- | 215.698 | 30932474 | DeepCCS | [M+Na]+ | 190.926 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Modecainide,2TMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2989.7 | Semi standard non polar | 33892256 | Modecainide,2TMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3029.8 | Standard non polar | 33892256 | Modecainide,2TMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3730.9 | Standard polar | 33892256 | Modecainide,2TBDMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3395.9 | Semi standard non polar | 33892256 | Modecainide,2TBDMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3456.9 | Standard non polar | 33892256 | Modecainide,2TBDMS,isomer #1 | COC1=CC(C(=O)N(C2=CC=CC=C2CCC2CCCCN2C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3875.9 | 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 - Modecainide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0k92-9432000000-5fd3bf37148195a1bc21 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Modecainide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Modecainide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Modecainide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Modecainide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Modecainide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Modecainide 10V, Positive-QTOF | splash10-014i-0419000000-5d9735d7405ddb0d0498 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Modecainide 20V, Positive-QTOF | splash10-0gba-4698000000-05135c328e9234fadb82 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Modecainide 40V, Positive-QTOF | splash10-0072-7900000000-94ed65842dbade3b8810 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Modecainide 10V, Negative-QTOF | splash10-014i-0009000000-532d2cb743e34c01ef05 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Modecainide 20V, Negative-QTOF | splash10-014i-1329000000-1702caba5c5b3bc8647d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Modecainide 40V, Negative-QTOF | splash10-014i-4659000000-b649bf975b668fcbe3f6 | 2021-10-12 | Wishart Lab | View Spectrum |
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