Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:31:15 UTC |
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Update Date | 2022-03-07 02:56:47 UTC |
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HMDB ID | HMDB0040908 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methylnonacosane |
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Description | 4-Methylnonacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 4-Methylnonacosane. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(3)28-5-2/h30H,4-29H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H62 |
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Average Molecular Weight | 422.8133 |
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Monoisotopic Molecular Weight | 422.485151984 |
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IUPAC Name | 4-methylnonacosane |
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Traditional Name | 4-methylnonacosane |
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CAS Registry Number | 125208-64-2 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC |
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InChI Identifier | InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(3)28-5-2/h30H,4-29H2,1-3H3 |
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InChI Key | INYZHMFILKJYAJ-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 | 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 56 °C | 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 - 4-Methylnonacosane GC-MS (Non-derivatized) - 70eV, Positive | splash10-004j-3965000000-f5eb962902da5d60abbf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylnonacosane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylnonacosane 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 - 4-Methylnonacosane 10V, Positive-QTOF | splash10-00di-0012900000-f334d6af62273828debc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Positive-QTOF | splash10-0079-5897300000-69d5e3e070a50312a52c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Positive-QTOF | splash10-002r-7497000000-790ba7c68960ae47b7f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Negative-QTOF | splash10-00di-0000900000-0986e7c1cc62f1bcf957 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Negative-QTOF | splash10-00di-0000900000-9627a456c8bfe7480bab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Negative-QTOF | splash10-0a70-2964400000-20732d77e17e20ef652d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Negative-QTOF | splash10-00di-0000900000-24cb84fc6dbe2e51364b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Negative-QTOF | splash10-00di-0000900000-e2182a86e04c62288603 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Negative-QTOF | splash10-00di-3308900000-00516c063ff8f01dbbb0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 10V, Positive-QTOF | splash10-00di-2000900000-23b73ca4d5dee0236294 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 20V, Positive-QTOF | splash10-05fr-9101300000-d8b49f62a4bd8db138e6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylnonacosane 40V, Positive-QTOF | splash10-052f-9000000000-1a8613fa69a0551c2a5a | 2021-09-25 | 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 | FDB020745 |
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KNApSAcK ID | C00056728 |
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Chemspider ID | 35015046 |
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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 | 22223831 |
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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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