Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 22:30:42 UTC |
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Update Date | 2022-03-07 02:55:15 UTC |
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HMDB ID | HMDB0037268 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-4-Methyldecane |
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Description | xi-4-Methyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-4-methyldecane is considered to be a hydrocarbon. xi-4-Methyldecane has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, nuts, and pulses. This could make XI-4-methyldecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-4-Methyldecane. |
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Structure | InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H24 |
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Average Molecular Weight | 156.3083 |
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Monoisotopic Molecular Weight | 156.187800768 |
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IUPAC Name | 4-methyldecane |
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Traditional Name | decane, 4-methyl- |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC(C)CCC |
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InChI Identifier | InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3 |
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InChI Key | DVWZNKLWPILULD-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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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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 - xi-4-Methyldecane GC-MS (Non-derivatized) - 70eV, Positive | splash10-01rf-9400000000-937779edcb1f47b002f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4-Methyldecane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4-Methyldecane 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 - xi-4-Methyldecane 10V, Positive-QTOF | splash10-0a4i-1900000000-da96aa2bd2f0813244ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 20V, Positive-QTOF | splash10-0a4i-8900000000-88866b7ce91aa4b1f223 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 40V, Positive-QTOF | splash10-0596-9000000000-be185f06b7c9a421cfa3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 10V, Negative-QTOF | splash10-0a4i-0900000000-9ed56ae0f65888639ca4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 20V, Negative-QTOF | splash10-0a4i-0900000000-c897bd8bc01d685f3f83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 40V, Negative-QTOF | splash10-06ri-9800000000-c2bf9d63c1da674d784f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 10V, Negative-QTOF | splash10-0a4i-0900000000-d2e6b423da7c99ff1988 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 20V, Negative-QTOF | splash10-0a4i-0900000000-44ff65a2ae014ca2ef76 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 40V, Negative-QTOF | splash10-05di-5900000000-3bfd8097a22b9425f392 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 10V, Positive-QTOF | splash10-0abi-9300000000-e4a2f2ac18f73884756a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 20V, Positive-QTOF | splash10-052o-9000000000-163b8b18d665c70fb256 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Methyldecane 40V, Positive-QTOF | splash10-0006-9000000000-9a914dd2e38e55aec176 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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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 | FDB016286 |
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KNApSAcK ID | C00055791 |
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Chemspider ID | 16853 |
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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 | 17835 |
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PDB ID | Not Available |
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ChEBI ID | 88816 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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