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 11:27:04 UTC |
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Update Date | 2021-09-26 23:06:19 UTC |
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HMDB ID | HMDB0253220 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-O-Hexyl-2,3,5-trimethylhydroquinone |
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Description | HX-1171, also known as HTHQ-2,3,5, belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. HX-1171 is an extremely weak basic (essentially neutral) compound (based on its pKa). Hx 1171 is under investigation in clinical trial NCT01548391 (A Phase I Clinical Study Study of the Safety, Tolerability, and Pharmacokinetics of HX-1171 in Healthy Male Subjects). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-o-hexyl-2,3,5-trimethylhydroquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-O-Hexyl-2,3,5-trimethylhydroquinone 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 | CCCCCCOC1=CC(C)=C(O)C(C)=C1C InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3 |
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Synonyms | Value | Source |
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1-O-Hexyl-2,3,5-trimethylhydroquinone | MeSH | HTHQ-2,3,5 | MeSH |
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Chemical Formula | C15H24O2 |
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Average Molecular Weight | 236.355 |
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Monoisotopic Molecular Weight | 236.177630013 |
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IUPAC Name | 4-(hexyloxy)-2,3,6-trimethylphenol |
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Traditional Name | 4-(hexyloxy)-2,3,6-trimethylphenol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCOC1=CC(C)=C(O)C(C)=C1C |
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InChI Identifier | InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3 |
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InChI Key | ATMNQRRJNBCQJO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. |
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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 | 4-alkoxyphenols |
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Direct Parent | 4-alkoxyphenols |
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Alternative Parents | |
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Substituents | - 4-alkoxyphenol
- Phenoxy compound
- Phenol ether
- O-cresol
- M-cresol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- 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 | | 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 - 1-O-Hexyl-2,3,5-trimethylhydroquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-9810000000-2391aae88e2cda70eb54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | 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 - 1-O-Hexyl-2,3,5-trimethylhydroquinone 10V, Positive-QTOF | splash10-000i-2290000000-4aa26b1b5e0612f9b1cc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 20V, Positive-QTOF | splash10-000i-9650000000-5c68892cc9489677495b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 40V, Positive-QTOF | splash10-052o-9200000000-741815534d24ffd9b261 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 10V, Negative-QTOF | splash10-000i-0490000000-31499f0df13d92ed85b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 20V, Negative-QTOF | splash10-0udr-0930000000-ecd99cfc5b5a7d831dd9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 40V, Negative-QTOF | splash10-0f7a-4900000000-cc2dd9859938d4787c13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 10V, Positive-QTOF | splash10-0f79-2930000000-7b95f728c66fecb4e9d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 20V, Positive-QTOF | splash10-0f79-3910000000-2a46d62370241dec89c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 40V, Positive-QTOF | splash10-052f-7900000000-69a82528629b47bc14c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 10V, Negative-QTOF | splash10-000i-0390000000-1a1edde0004eb0d8758b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 20V, Negative-QTOF | splash10-000i-0950000000-4953b46620672bf1286e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-O-Hexyl-2,3,5-trimethylhydroquinone 40V, Negative-QTOF | splash10-000t-1900000000-21384cf24e569948a413 | 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 | DB12162 |
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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 | 119193 |
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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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