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 03:57:19 UTC |
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Update Date | 2022-11-23 21:48:33 UTC |
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HMDB ID | HMDB0249444 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Buprofezin |
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Description | This compound has been identified in human blood as reported by (PMID: 31557052 ). Buprofezin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buprofezin 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 | CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 |
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Synonyms | Value | Source |
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2-(Tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one | ChEBI | Buprofezin | ChEBI | Applaud | MeSH | 2-Tert-butylimino-3-isopropyl-5-phenyl-3,4,5,6-tetrahydro-2H-1,3,5-thiadiazin-4-one | MeSH |
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Chemical Formula | C16H23N3OS |
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Average Molecular Weight | 305.44 |
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Monoisotopic Molecular Weight | 305.156183547 |
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IUPAC Name | 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one |
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Traditional Name | buprofezin |
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CAS Registry Number | Not Available |
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SMILES | CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C |
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InChI Identifier | InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 |
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InChI Key | PRLVTUNWOQKEAI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiadiazinanes |
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Sub Class | Not Available |
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Direct Parent | Thiadiazinanes |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Thiadiazinane
- Benzenoid
- Isothiourea
- Carbonic acid derivative
- Urea
- Carboximidamide
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- 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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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 - Buprofezin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Buprofezin 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 90V, Positive-QTOF | splash10-0a4i-9400000000-9e22451644bfd0a0fee7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 75V, Positive-QTOF | splash10-0a4i-9500000000-ad741593c97e27a822bc | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 15V, Positive-QTOF | splash10-0udi-0293000000-fb9d75b191fa07d925e9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 30V, Positive-QTOF | splash10-0a4i-7930000000-7d08da219acaab43cf8f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 60V, Positive-QTOF | splash10-0a4i-9400000000-59ac408d7d3ca6c75779 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Buprofezin 45V, Positive-QTOF | splash10-0a4i-9400000000-1b9b67200cf68288f4b9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 10V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 20V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 40V, Positive-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 10V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 20V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 40V, Negative-QTOF | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 10V, Positive-QTOF | splash10-0a4i-0009000000-08bf6c283e68515698b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 20V, Positive-QTOF | splash10-0pb9-2295000000-6c8a623f4831ed52980c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 40V, Positive-QTOF | splash10-0a70-9620000000-718e274bf38a8a64a3ea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 10V, Negative-QTOF | splash10-0udi-0009000000-0b6faeed5ee0790687ce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 20V, Negative-QTOF | splash10-08fr-4900000000-e4d0fa13bf1e60432f8e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Buprofezin 40V, Negative-QTOF | splash10-0a4i-9200000000-8332cda3d51d6d02cb4e | 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 | Not Available |
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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 | 50367 |
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PDB ID | Not Available |
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ChEBI ID | 3218 |
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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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