Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-03-23 05:52:27 UTC |
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Update Date | 2022-09-22 18:34:30 UTC |
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HMDB ID | HMDB0062720 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Thymol Sulfate |
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Description | Thymol Sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Thymol Sulfate is an extremely strong acidic compound (based on its pKa). |
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Structure | CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1 InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13) |
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Synonyms | Value | Source |
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Thymol sulfuric acid | Generator | Thymol sulphate | Generator | Thymol sulphuric acid | Generator |
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Chemical Formula | C10H14O4S |
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Average Molecular Weight | 230.28 |
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Monoisotopic Molecular Weight | 230.061280105 |
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IUPAC Name | [5-methyl-2-(propan-2-yl)phenyl]oxidanesulfonic acid |
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Traditional Name | (2-isopropyl-5-methylphenyl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1 |
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InChI Identifier | InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13) |
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InChI Key | NODSEPOUFZPJEQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Cumene
- Phenylpropane
- Phenoxy compound
- Toluene
- Sulfate-ester
- Sulfuric acid monoester
- Benzenoid
- Monocyclic benzene moiety
- Sulfuric acid ester
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 0.49 g/l | ALOGPS | LogP | 0.47 | ALOGPS |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Thymol Sulfate,1TMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1697.4 | Semi standard non polar | 33892256 | Thymol Sulfate,1TMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1827.0 | Standard non polar | 33892256 | Thymol Sulfate,1TMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2405.8 | Standard polar | 33892256 | Thymol Sulfate,1TBDMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 1947.2 | Semi standard non polar | 33892256 | Thymol Sulfate,1TBDMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2077.4 | Standard non polar | 33892256 | Thymol Sulfate,1TBDMS,isomer #1 | CC1=CC=C(C(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2476.2 | 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 - Thymol Sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-014s-2940000000-2457b6348035747922e8 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thymol Sulfate 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Positive-QTOF | splash10-001i-0190000000-d1198d8efe923ec5d672 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Positive-QTOF | splash10-0f89-1940000000-f083171e50345a76fdb2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Positive-QTOF | splash10-066r-7900000000-bb1c350eb73a5711242a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Negative-QTOF | splash10-004i-0090000000-d92c7f3d22345ae3dfb3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Negative-QTOF | splash10-0002-0930000000-7f94756f698b2aab1eca | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Negative-QTOF | splash10-001j-1900000000-0b4496bc455541a609c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Positive-QTOF | splash10-001i-0490000000-b1eb136af54cfd8637b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Positive-QTOF | splash10-0535-1900000000-5b478c10b3c8d6f8e6e1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Positive-QTOF | splash10-052f-9700000000-1c91c73cef11f79f7c91 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 10V, Negative-QTOF | splash10-004i-0090000000-fb570eb61d16f41cb532 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 20V, Negative-QTOF | splash10-0059-9080000000-72b11f12f2730189705d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thymol Sulfate 40V, Negative-QTOF | splash10-0002-9300000000-d47b4dc6bd5c1827c135 | 2021-09-25 | 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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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Cancer patients undergoing total body irradiation | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Colorectal cancer | | details | Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Cancer patients undergoing total body irradiation | | details |
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Associated Disorders and Diseases |
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Disease References | Colorectal cancer |
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- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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Associated OMIM IDs | |
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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 | FDB034850 |
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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 | 12456386 |
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PDB ID | Not Available |
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ChEBI ID | 82911 |
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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 | - Kohlert C, Schindler G, Marz RW, Abel G, Brinkhaus B, Derendorf H, Grafe EU, Veit M: Systemic availability and pharmacokinetics of thymol in humans. J Clin Pharmacol. 2002 Jul;42(7):731-7. [PubMed:12092740 ]
- Kohlert C, Abel G, Schmid E, Veit M: Determination of thymol in human plasma by automated headspace solid-phase microextraction-gas chromatographic analysis. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Feb 5;767(1):11-8. [PubMed:11863281 ]
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