Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:35:49 UTC |
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Update Date | 2022-03-07 02:55:43 UTC |
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HMDB ID | HMDB0038309 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-3-Methylpentacosane |
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Description | xi-3-Methylpentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-3-methylpentacosane is considered to be a hydrocarbon. xi-3-Methylpentacosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make XI-3-methylpentacosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methylpentacosane. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H54 |
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Average Molecular Weight | 366.707 |
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Monoisotopic Molecular Weight | 366.422551728 |
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IUPAC Name | 3-methylpentacosane |
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Traditional Name | 3-methylpentacosane |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCC(C)CC |
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InChI Identifier | InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3 |
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InChI Key | VNSJCJLDAGMPAO-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-3-Methylpentacosane GC-MS (Non-derivatized) - 70eV, Positive | splash10-000j-5963000000-027587b59315818d7464 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3-Methylpentacosane 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-3-Methylpentacosane 10V, Positive-QTOF | splash10-014i-1119000000-7dddb4ddd4bdc8cafe6a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOF | splash10-01bi-6895000000-884a1781c17e312f12a7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOF | splash10-0ab9-9371000000-1a343d653146d652863e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOF | splash10-014i-0009000000-492daf82f022d4fee1a3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOF | splash10-014i-0009000000-6b4803dc066192aa2a4b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOF | splash10-00kb-3983000000-6f7d117b1f7694bb6c95 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Positive-QTOF | splash10-014i-2009000000-912670503003b0ca1ff6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOF | splash10-0aor-9013000000-627c070f8c9696d6b9ab | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOF | splash10-0a4l-9000000000-6e7b86ad3da46e915f99 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOF | splash10-014i-0009000000-9604c540c7351ea1cf7b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOF | splash10-014i-0009000000-9604c540c7351ea1cf7b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOF | splash10-014i-2149000000-9e185adb3f4c04072878 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB017638 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 164227 |
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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 | 189001 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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