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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-09 19:53:48 UTC |
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Update Date | 2021-09-14 15:44:47 UTC |
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HMDB ID | HMDB0061924 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3,5,8-Tetramethyldecane |
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Description | 2,3,5,8-Tetramethyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,3,5,8-Tetramethyldecane is possibly neutral. |
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Structure | InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H30 |
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Average Molecular Weight | 198.388 |
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Monoisotopic Molecular Weight | 198.23475096 |
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IUPAC Name | 2,3,5,8-tetramethyldecane |
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Traditional Name | 2,3,5,8-tetramethyldecane |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)CCC(C)CC(C)C(C)C |
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InChI Identifier | InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3 |
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InChI Key | XTIADNINQBIUNR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 - 2,3,5,8-Tetramethyldecane GC-MS (Non-derivatized) - 70eV, Positive | splash10-06v3-9600000000-b895d005fc30e2eceba9 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5,8-Tetramethyldecane 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 - 2,3,5,8-Tetramethyldecane 10V, Positive-QTOF | splash10-0002-1900000000-c03ffc7133e0f302b3c7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Positive-QTOF | splash10-05ds-8900000000-7a06e160b180d732a36d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Positive-QTOF | splash10-0ab9-9100000000-3beaaa78863713aabb4c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Negative-QTOF | splash10-0002-0900000000-c04b647f61047160f530 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Negative-QTOF | splash10-0002-0900000000-ca92977a1751cef3e6b8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Negative-QTOF | splash10-02w9-4900000000-e9c9fbc9466f73ab8470 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Positive-QTOF | splash10-01w0-9300000000-1e0c947d579f274d321e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Positive-QTOF | splash10-0avr-9100000000-28586c745eea5b2c62b3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Positive-QTOF | splash10-0a4i-9000000000-2c2906801cf904b8fbd5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 10V, Negative-QTOF | splash10-0002-0900000000-918de0f624032951fb6e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 20V, Negative-QTOF | splash10-0002-0900000000-4c93feeb10762704f043 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,8-Tetramethyldecane 40V, Negative-QTOF | splash10-002b-1900000000-c9c7f7219fcd316588f0 | 2021-09-24 | 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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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | 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 | 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 | 545611 |
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PDB ID | Not Available |
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ChEBI ID | 84227 |
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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 | Not Available |
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