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 00:29:42 UTC |
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Update Date | 2021-09-26 22:57:13 UTC |
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HMDB ID | HMDB0247491 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate |
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Description | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). Based on a literature review very few articles have been published on Methyl 4-amino-5-ethyl-3-thiophenecarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 4-amino-5-ethyl-3-thiophenecarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 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 | InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 4-amino-5-ethyl-3-thiophenecarboxylic acid | Generator | 4-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester | HMDB | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate | MeSH |
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Chemical Formula | C8H11NO2S |
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Average Molecular Weight | 185.24 |
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Monoisotopic Molecular Weight | 185.051049772 |
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IUPAC Name | methyl 4-amino-5-ethylthiophene-3-carboxylate |
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Traditional Name | methyl 4-amino-5-ethylthiophene-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCC1=C(N)C(=CS1)C(=O)OC |
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InChI Identifier | InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3 |
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InChI Key | DFTUDTYQWOYUKT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiophenes |
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Sub Class | Thiophene carboxylic acids and derivatives |
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Direct Parent | Thiophene carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Thiophene carboxylic acid or derivatives
- Aminothiophene
- Methyl ester
- Heteroaromatic compound
- Vinylogous amide
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | | Show more...
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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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Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TMS,isomer #1 | CCC1=C(N[Si](C)(C)C)C(C(=O)OC)=CS1 | 1643.3 | Semi standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TMS,isomer #1 | CCC1=C(N[Si](C)(C)C)C(C(=O)OC)=CS1 | 1724.5 | Standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TMS,isomer #1 | CCC1=C(N[Si](C)(C)C)C(C(=O)OC)=CS1 | 2226.7 | Standard polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TMS,isomer #1 | CCC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)OC)=CS1 | 1702.1 | Semi standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TMS,isomer #1 | CCC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)OC)=CS1 | 1849.0 | Standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TMS,isomer #1 | CCC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)OC)=CS1 | 1973.6 | Standard polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TBDMS,isomer #1 | CCC1=C(N[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 1859.0 | Semi standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TBDMS,isomer #1 | CCC1=C(N[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 1945.2 | Standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,1TBDMS,isomer #1 | CCC1=C(N[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 2306.7 | Standard polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TBDMS,isomer #1 | CCC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 2115.6 | Semi standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TBDMS,isomer #1 | CCC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 2250.7 | Standard non polar | 33892256 | Methyl 4-amino-5-ethyl-3-thiophenecarboxylate,2TBDMS,isomer #1 | CCC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)OC)=CS1 | 2193.3 | Standard polar | 33892256 |
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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 - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udr-1900000000-41440908b21cd4c682bc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 10V, Positive-QTOF | splash10-000i-0900000000-8242d0b2e979c29f115e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 20V, Positive-QTOF | splash10-0udi-0900000000-cc2d1393a2709607c275 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 40V, Positive-QTOF | splash10-0fkc-9300000000-06e13423bf65f2f450dc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 10V, Negative-QTOF | splash10-001i-0900000000-12e0cf2dcce806d657f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 20V, Negative-QTOF | splash10-0fl1-6900000000-d3fb13961def86577b98 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-amino-5-ethyl-3-thiophenecarboxylate 40V, Negative-QTOF | splash10-0avi-9000000000-d06476b47b2f0ca2d459 | 2021-10-12 | 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 | Not Available |
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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 | 117970 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 133753 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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