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 00:44:24 UTC |
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Update Date | 2021-09-26 22:57:31 UTC |
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HMDB ID | HMDB0247683 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4,4'-Thiobis(6-tert-butyl-m-cresol) |
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Description | 4,4'-Thiobis(6-tert-butyl-m-cresol) belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on 4,4'-Thiobis(6-tert-butyl-m-cresol). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-thiobis(6-tert-butyl-m-cresol) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Thiobis(6-tert-butyl-m-cresol) 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 | CC1=CC(O)=C(C=C1SC1=CC(=C(O)C=C1C)C(C)(C)C)C(C)(C)C InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3 |
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Synonyms | Value | Source |
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4,4'-Thiobis(6-t-butyl-m-cresol) | HMDB | 4,4'-Thiobis(6-tert-butyl-3-cresol) | HMDB |
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Chemical Formula | C22H30O2S |
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Average Molecular Weight | 358.54 |
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Monoisotopic Molecular Weight | 358.19665138 |
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IUPAC Name | 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol |
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Traditional Name | 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl]-5-methylphenol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=C(C=C1SC1=CC(=C(O)C=C1C)C(C)(C)C)C(C)(C)C |
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InChI Identifier | InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3 |
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InChI Key | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Aryl thioethers |
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Direct Parent | Diarylthioethers |
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Alternative Parents | |
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Substituents | - Diarylthioether
- Phenylpropane
- Thiophenol ether
- M-cresol
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Sulfenyl compound
- 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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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 - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-1719000000-06e263cf96735ff48017 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) GC-MS (TBDMS_2_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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 10V, Positive-QTOF | splash10-0a4i-0109000000-49019145452d0ddd5d99 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 20V, Positive-QTOF | splash10-052n-0904000000-48c2a5154828aadb8e95 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 40V, Positive-QTOF | splash10-0a4i-0900000000-fa9df245ef667ff30fd4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 10V, Negative-QTOF | splash10-0a4i-0009000000-67dc39e095c39c30f264 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 20V, Negative-QTOF | splash10-0a4i-0009000000-187bb7e81ac535f6ae9f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4'-Thiobis(6-tert-butyl-m-cresol) 40V, Negative-QTOF | splash10-0002-0902000000-535c3e24a304f30e3892 | 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 | 7034 |
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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 | 7308 |
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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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