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 09:46:38 UTC |
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Update Date | 2021-09-26 23:04:29 UTC |
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HMDB ID | HMDB0252097 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Etidocaine |
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Description | Etidocaine belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Etidocaine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Etidocaine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etidocaine 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 | CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20) |
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Synonyms | Value | Source |
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(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide | ChEBI | (+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide | ChEBI | Etidocaina | ChEBI | Etidocainum | ChEBI | Duranest | MeSH | 2-(ethylpropylamino)-2',6'-Butyroxylidide | MeSH |
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Chemical Formula | C17H28N2O |
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Average Molecular Weight | 276.417 |
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Monoisotopic Molecular Weight | 276.220163528 |
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IUPAC Name | N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanimidic acid |
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Traditional Name | etidocaine product |
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CAS Registry Number | Not Available |
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SMILES | CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C |
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InChI Identifier | InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20) |
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InChI Key | VTUSIVBDOCDNHS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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 amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- Anilide
- N-arylamide
- M-xylene
- Xylene
- Monocyclic benzene moiety
- Fatty amide
- Benzenoid
- Fatty acyl
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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 IndicesUnderivatized |
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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 - Etidocaine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fmj-3910000000-db88968f7e8b8521d31a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Etidocaine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Etidocaine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Etidocaine GC-MS (TBDMS_1_1) - 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 - Etidocaine 10V, Positive-QTOF | splash10-00b9-1970000000-c8e2000362b4a51d8261 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 20V, Positive-QTOF | splash10-00fr-1900000000-c11c0eca2c66f7aa9c69 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 40V, Positive-QTOF | splash10-0006-9300000000-3baddd74621733d93461 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 10V, Negative-QTOF | splash10-004i-0290000000-e315f2652a3b1978535d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 20V, Negative-QTOF | splash10-05dr-1950000000-7de019524f03a938804b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 40V, Negative-QTOF | splash10-00xr-4900000000-15702a2a8dffb90723f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 10V, Positive-QTOF | splash10-004i-0960000000-a33b9f17585a221289f9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 20V, Positive-QTOF | splash10-0ufr-1900000000-f049bccb62b254931d28 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 40V, Positive-QTOF | splash10-0gvo-6900000000-81ad97f4b02324678b63 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 10V, Negative-QTOF | splash10-004i-0090000000-5d9d72791f8fcf054eaa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 20V, Negative-QTOF | splash10-00or-1930000000-46124d3bcd87b2bb4ec5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Etidocaine 40V, Negative-QTOF | splash10-014i-4900000000-db07b84ccbeb36002565 | 2021-10-12 | Wishart Lab | View Spectrum |
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