Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:50:02 UTC |
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Update Date | 2021-09-26 22:54:27 UTC |
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HMDB ID | HMDB0245781 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-(4-Fluorobenzoyl)propionic acid |
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Description | 3-(4-Fluorobenzoyl)propionic acid, also known as 4-FBPA, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 3-(4-Fluorobenzoyl)propionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-fluorobenzoyl)propionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Fluorobenzoyl)propionic acid 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 | OC(=O)CCC(=O)C1=CC=C(F)C=C1 InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
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Synonyms | Value | Source |
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3-(4-Fluorobenzoyl)propionate | Generator | (18F)-beta-(4-Fluorobenzoyl)propionic acid | HMDB | 4-FBPA | HMDB | beta-(4-Fluorobenzoyl)propionic acid | HMDB |
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Chemical Formula | C10H9FO3 |
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Average Molecular Weight | 196.177 |
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Monoisotopic Molecular Weight | 196.053572313 |
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IUPAC Name | 4-(4-fluorophenyl)-4-oxobutanoic acid |
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Traditional Name | 4-(4-fluorophenyl)-4-oxobutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC(=O)C1=CC=C(F)C=C1 |
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InChI Identifier | InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
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InChI Key | WUYWHIAAQYQKPP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Butyrophenone
- Benzoyl
- Aryl alkyl ketone
- Gamma-keto acid
- Fluorobenzene
- Halobenzene
- Keto acid
- Aryl fluoride
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Organofluoride
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 SectionsPredicted Kovats Retention IndicesUnderivatized |
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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-Fluorobenzoyl)propionic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1900000000-28bdb491f57f47db6eac | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 35V, Positive-QTOF | splash10-00b9-0900000000-ce21d3706366a5470f2b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 35V, Negative-QTOF | splash10-0udi-0900000000-2cdfb7545ffcedf1492b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 50V, Positive-QTOF | splash10-00e9-0900000000-151bc9c466173eba1667 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 20V, Positive-QTOF | splash10-0fmi-0900000000-7655c31b570a0c42c9c8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 10V, Positive-QTOF | splash10-004i-0900000000-7479e63cb558767e3081 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 30V, Positive-QTOF | splash10-00di-0900000000-25306ebf204957f18338 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 40V, Positive-QTOF | splash10-00di-0900000000-4a860dc029a118b4a965 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 10V, Positive-QTOF | splash10-0f92-0900000000-0f4922a0be33c5639f35 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 20V, Positive-QTOF | splash10-0uk9-0900000000-3614d3a865d7202cb73c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 40V, Positive-QTOF | splash10-00di-1900000000-6e1a7433112b80f6ed07 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 10V, Negative-QTOF | splash10-004j-0900000000-cd0b384418187f169eba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 20V, Negative-QTOF | splash10-0002-3900000000-7222ef82b4c170fc1461 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Fluorobenzoyl)propionic acid 40V, Negative-QTOF | splash10-0002-9300000000-ef4efda6d0c1f76f4a0e | 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 | 91589 |
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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 | 101359 |
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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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