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 03:58:46 UTC |
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Update Date | 2021-09-26 23:00:23 UTC |
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HMDB ID | HMDB0249467 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Butofilolol |
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Description | 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one 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 very few articles have been published on 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butofilolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butofilolol 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 | CCCC(=O)C1=C(OCC(O)CNC(C)(C)C)C=CC(F)=C1 InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3 |
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Synonyms | Value | Source |
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Cafide | MeSH | Butofilolol, (+-)-isomer | MeSH |
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Chemical Formula | C17H26FNO3 |
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Average Molecular Weight | 311.397 |
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Monoisotopic Molecular Weight | 311.189671864 |
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IUPAC Name | 1-{2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl}butan-1-one |
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Traditional Name | butofilolol |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)C1=C(OCC(O)CNC(C)(C)C)C=CC(F)=C1 |
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InChI Identifier | InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3 |
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InChI Key | NMBNQRJDEPOXCP-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
- Phenoxy compound
- Benzoyl
- Aryl alkyl ketone
- Phenol ether
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- 1,2-aminoalcohol
- Secondary alcohol
- Ether
- Secondary aliphatic amine
- Secondary amine
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Alcohol
- Organofluoride
- Organonitrogen compound
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 184.042 | 30932474 | DeepCCS | [M-H]- | 181.684 | 30932474 | DeepCCS | [M-2H]- | 214.571 | 30932474 | DeepCCS | [M+Na]+ | 190.136 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Butofilolol,2TMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2345.5 | Semi standard non polar | 33892256 | Butofilolol,2TMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2337.0 | Standard non polar | 33892256 | Butofilolol,2TMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C)O[Si](C)(C)C | 2428.4 | Standard polar | 33892256 | Butofilolol,2TBDMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2816.2 | Semi standard non polar | 33892256 | Butofilolol,2TBDMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2705.2 | Standard non polar | 33892256 | Butofilolol,2TBDMS,isomer #1 | CCCC(=O)C1=CC(F)=CC=C1OCC(CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2635.7 | 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 - Butofilolol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9540000000-9c6f07b66ac3c0216763 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butofilolol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butofilolol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butofilolol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butofilolol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butofilolol GC-MS (TBDMS_1_2) - 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 10V, Positive-QTOF | splash10-03di-0119000000-3f6639364ec4add78c2b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 20V, Positive-QTOF | splash10-00di-9342000000-e1b0ce7e3b9918c5a52b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 40V, Positive-QTOF | splash10-0a4i-9300000000-e758e2b2210adb03b7b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 10V, Negative-QTOF | splash10-03di-0649000000-9a5d563d9d95ed9d0e4b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 20V, Negative-QTOF | splash10-03di-1900000000-01714a882f203b532205 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butofilolol 40V, Negative-QTOF | splash10-0fr5-7900000000-e6f6a06f60cf74f9c2a9 | 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 | 62071 |
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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 | Not Available |
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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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