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 16:16:29 UTC |
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Update Date | 2021-09-26 23:11:23 UTC |
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HMDB ID | HMDB0256021 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oxyphenbutazone |
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Description | Oxyphenbutazone, also known as oxi-fenibutol or oxifenbutazona, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Oxyphenbutazone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Oxyphenbutazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxyphenbutazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxyphenbutazone 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 | CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 |
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Synonyms | Value | Source |
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1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione | ChEBI | 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine | ChEBI | 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-N-butylpyrazolidine | ChEBI | 3,5-Dioxo-1-phenyl-2-(p-hydroxyphenyl)-4-N-butylpyrazolidene | ChEBI | 4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione | ChEBI | 4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione | ChEBI | 4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine | ChEBI | 4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione | ChEBI | Hydroxyphenylbutazon | ChEBI | Oxi-fenibutol | ChEBI | Oxifenbutazona | ChEBI | Oxifenylbutazon | ChEBI | Oxiphenbutazonum | ChEBI | Oxyphenbutazonum | ChEBI | Oxyphenylbutazone | ChEBI | p-Hydroxyphenylbutazone | ChEBI | p-Oxyphenylbutazone | ChEBI | Reozon | Kegg | Tanderil | MeSH | Belmac brand OF oxyphenbutazone | MeSH | Diflamil | MeSH | Hydroxyphenylbutazone | MeSH | Novartis ophthalmics brand OF oxyphenbutazone | MeSH |
| Show more...
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Chemical Formula | C19H20N2O3 |
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Average Molecular Weight | 324.3737 |
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Monoisotopic Molecular Weight | 324.147392516 |
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IUPAC Name | 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione |
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Traditional Name | oxyphenbutazone |
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CAS Registry Number | Not Available |
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SMILES | CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 |
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InChI Key | HFHZKZSRXITVMK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Pyrazolidinone
- 1,3-dicarbonyl compound
- Pyrazolidine
- Carboxylic acid hydrazide
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | 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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Experimental GC-MS | GC-MS Spectrum - Oxyphenbutazone EI-B (Non-derivatized) | splash10-0006-9601000000-0e93b2309b6f4ff21792 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxyphenbutazone GC-MS (Non-derivatized) - 70eV, Positive | splash10-054k-8791000000-637b7e1dbae4d383b921 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxyphenbutazone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxyphenbutazone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxyphenbutazone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Oxyphenbutazone , positive-QTOF | splash10-0002-3920000000-8a5be556648d9ff3213b | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 10V, Positive-QTOF | splash10-004i-1129000000-635a75af02145840f4c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 20V, Positive-QTOF | splash10-004i-7396000000-7af7a18b0ccfe9a692b8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 40V, Positive-QTOF | splash10-00kf-9300000000-beaa3a49e9b7a30e7df1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 10V, Negative-QTOF | splash10-00di-0119000000-982c7f5b104baf102d43 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 20V, Negative-QTOF | splash10-00dj-6698000000-2933626114d1b33aada5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxyphenbutazone 40V, Negative-QTOF | splash10-0a4p-7900000000-77b1ac23e35e6cb8ed59 | 2016-08-03 | 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 | DB03585 |
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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 | 4480 |
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KEGG Compound ID | C19494 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Oxyphenbutazone |
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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 | 76258 |
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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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