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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:31:20 UTC |
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Update Date | 2020-02-26 21:43:59 UTC |
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HMDB ID | HMDB0029595 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nonane |
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Description | Nonane, also known as N-nonane or CH3-[CH2]7-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, nonane is considered to be a hydrocarbon lipid molecule. Nonane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Nonane is an alkane and gasoline tasting compound. Outside of the human body, Nonane is found, on average, in the highest concentration within limes and common oregano. Nonane has also been detected, but not quantified in, several different foods, such as celeriacs, sweet bay, sweet cherries, gingers, and garden tomato (var.). This could make nonane a potential biomarker for the consumption of these foods. A straight chain alkane composed of 9 carbon atoms. |
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Structure | |
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Synonyms | Value | Source |
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CH3-[CH2]7-CH3 | ChEBI | N-Nonane | ChEBI | Nonan | ChEBI | Nonane | MeSH |
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Chemical Formula | C9H20 |
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Average Molecular Weight | 128.2551 |
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Monoisotopic Molecular Weight | 128.15650064 |
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IUPAC Name | nonane |
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Traditional Name | nonane |
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CAS Registry Number | 111-84-2 |
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SMILES | CCCCCCCCC |
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InChI Identifier | InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 |
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InChI Key | BKIMMITUMNQMOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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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 | Alkanes |
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Alternative Parents | Not Available |
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Substituents | - Acyclic alkane
- 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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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -51 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00022 mg/mL at 25 °C | Not Available | LogP | 5.65 | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-00b9-9700000000-e43e188346f432cf0817 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-00b9-9700000000-e43e188346f432cf0817 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9100000000-252323871317ce5ef2b3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-05a9d87200f05bfc9762 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4900000000-0120dd7fb66a215c0210 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-b73c2c256d900db0d799 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-00972827329a0dd069af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-ac23daee158bb9a8b7cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9600000000-ae8c54e301bcf1dfae65 | 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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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Breath | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Not Specified | Allergic asthma | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Nonalcoholic fatty liver disease (NAFLD) | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Crohns disease | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative colitis | | details |
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Associated Disorders and Diseases |
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Disease References | Asthma |
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- Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]
| Nonalcoholic fatty liver disease |
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- Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
| Crohn's disease |
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- Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
| Ulcerative colitis |
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- Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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Associated OMIM IDs | |
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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 | FDB000757 |
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KNApSAcK ID | C00034882 |
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Chemspider ID | 7849 |
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KEGG Compound ID | C02445 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Nonane |
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METLIN ID | Not Available |
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PubChem Compound | 8141 |
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PDB ID | DD9 |
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ChEBI ID | 32892 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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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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