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 22:32:46 UTC |
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Update Date | 2021-09-26 22:53:57 UTC |
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HMDB ID | HMDB0245480 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4,6-Tri-tert-butylphenol |
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Description | 2,4,6-Tri-tert-butylphenol, also known as anginin or colesterinex, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2,4,6-Tri-tert-butylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6-tri-tert-butylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6-Tri-tert-butylphenol 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)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 |
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Synonyms | Value | Source |
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2,6-Pyridinedimethanol-bis-(N-methylcarbamate) | HMDB | Anginin | HMDB | Angioxine | HMDB | Colesterinex | HMDB | Duaxol | HMDB | Duvaline | HMDB | Gasparol | HMDB | Lisator | HMDB | Movecil | HMDB | Parmidine | HMDB | Prodectin | HMDB | Pyricarbate | HMDB | Pyridinolcarbamate | HMDB | Sospitan | HMDB |
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Chemical Formula | C18H30O |
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Average Molecular Weight | 262.437 |
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Monoisotopic Molecular Weight | 262.229665586 |
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IUPAC Name | 2,4,6-tri-tert-butylphenol |
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Traditional Name | 2,4,6-tri(tert-butyl)phenol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C |
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InChI Identifier | InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 |
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InChI Key | PFEFOYRSMXVNEL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Phenol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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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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 | |
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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 - 2,4,6-Tri-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052b-1290000000-8d2ed8018c2f00de1e71 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4,6-Tri-tert-butylphenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0002-4290000000-1445312eb52552316f4f | 2014-10-20 | Not Available | 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 - 2,4,6-Tri-tert-butylphenol 10V, Positive-QTOF | splash10-03di-0090000000-8c44307942050a95488e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Positive-QTOF | splash10-03di-0090000000-9cca9abae12927c72597 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Positive-QTOF | splash10-02aj-1290000000-a4dfee219e5eb7a22688 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Negative-QTOF | splash10-03di-0090000000-5df85dd794045163d621 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Negative-QTOF | splash10-03di-0090000000-df861c1bc5940c2a197e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Negative-QTOF | splash10-08fs-0190000000-aac36d20fc335e19adc9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Positive-QTOF | splash10-03di-0090000000-31fed13347a8b6f45595 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Positive-QTOF | splash10-08fr-4190000000-ed9fb6ee19a7311302b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Positive-QTOF | splash10-0a4i-9820000000-b3c264aff6caa1955503 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 10V, Negative-QTOF | splash10-03di-0090000000-6f04bbd9628b85800fcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 20V, Negative-QTOF | splash10-03di-0090000000-6f04bbd9628b85800fcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4,6-Tri-tert-butylphenol 40V, Negative-QTOF | splash10-004j-0090000000-0aba7f47e07bfd70cbdf | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | 12368 |
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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 | 2,4,6-Tri-tert-butylphenol |
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METLIN ID | Not Available |
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PubChem Compound | 12902 |
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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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