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 06:54:23 UTC |
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Update Date | 2021-09-26 23:01:06 UTC |
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HMDB ID | HMDB0249941 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one |
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Description | 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 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 | FC(F)(F)C1=CC(=CC=C1)N1CCN(CC1)C1CCOC1=O InChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2 |
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Synonyms | Not Available |
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Chemical Formula | C15H17F3N2O2 |
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Average Molecular Weight | 314.308 |
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Monoisotopic Molecular Weight | 314.124212284 |
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IUPAC Name | 3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}oxolan-2-one |
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Traditional Name | 3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | FC(F)(F)C1=CC(=CC=C1)N1CCN(CC1)C1CCOC1=O |
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InChI Identifier | InChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2 |
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InChI Key | MAHBIUDTZHOGOI-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 esters. These are ester 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 esters |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Phenylpiperazine
- N-arylpiperazine
- Trifluoromethylbenzene
- Dialkylarylamine
- Aniline or substituted anilines
- N-alkylpiperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Gamma butyrolactone
- Benzenoid
- Piperazine
- Oxolane
- Carboxylic acid ester
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Monocarboxylic acid or derivatives
- Amine
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Alkyl fluoride
- Alkyl halide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- 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 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 - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00cd-1290000000-a64d2fe363b9e28a4190 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 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 - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 10V, Positive-QTOF | splash10-014i-0009000000-3c1d58fd96dc96bb8974 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 20V, Positive-QTOF | splash10-014i-0259000000-e8b9a3fbe4ccd7dc09f0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 40V, Positive-QTOF | splash10-000i-3590000000-330bf3799b64b806215e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 10V, Negative-QTOF | splash10-03di-0009000000-7d0ca84fa266c83f9f5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 20V, Negative-QTOF | splash10-03di-0096000000-ed3ffb4cf7dc52555a16 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one 40V, Negative-QTOF | splash10-03di-1950000000-c2c239050aff277da13e | 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 | 28649275 |
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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 | 45111216 |
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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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