Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:06:57 UTC |
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Update Date | 2021-09-26 23:18:18 UTC |
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HMDB ID | HMDB0260260 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol |
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Description | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain. Based on a literature review very few articles have been published on 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 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 | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2 |
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Synonyms | Value | Source |
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1122-FTOH CPD | MeSH | 1H,1H,2H,2H-Perfluorooctan-1-ol | MeSH |
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Chemical Formula | C8H5F13O |
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Average Molecular Weight | 364.106 |
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Monoisotopic Molecular Weight | 364.0132809 |
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IUPAC Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol |
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Traditional Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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InChI Identifier | InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2 |
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InChI Key | GRJRKPMIRMSBNK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Alkyl halides |
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Sub Class | Alkyl fluorides |
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Direct Parent | Fluorotelomer alcohols |
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Alternative Parents | |
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Substituents | - Fluorotelomer alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organofluoride
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1076.7 | Standard polar | 33892256 | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 820.5 | Standard non polar | 33892256 | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 872.8 | Semi standard non 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 - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-6895000000-18a379b79cb9c7c81f3f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 10V, Positive-QTOF | splash10-00kb-0109000000-a48e4c016ebf52c33438 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 20V, Positive-QTOF | splash10-0002-0009000000-efad63aa8e5abfdca10f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 40V, Positive-QTOF | splash10-0ufr-4900000000-c537a5ac44d669a1d8a0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 10V, Negative-QTOF | splash10-014i-1964000000-2363506f9de382f1b6f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 20V, Negative-QTOF | splash10-03dl-1009000000-07b8a059569fc37d2791 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-1-ol 40V, Negative-QTOF | splash10-014l-5898000000-20dd7fbd4e0d4cedf79a | 2016-08-03 | 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 | 62741 |
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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 | Not Available |
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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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