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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 17:31:23 UTC |
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Update Date | 2020-02-26 21:44:00 UTC |
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HMDB ID | HMDB0029600 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hexane |
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Description | Hexane, also known as hexan or CH3-[CH2]4-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, hexane is considered to be a hydrocarbon lipid molecule. Hexane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexane is an alkane tasting compound. Outside of the human body, Hexane is found, on average, in the highest concentration within kohlrabis. Hexane has also been detected, but not quantified in, several different foods, such as pomes, nuts, fruits, mushrooms, and corns. This could make hexane a potential biomarker for the consumption of these foods. Exposure to hexane may also damage the lungs and reproductive system. Hexane is a potentially toxic compound. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. The initial reaction is oxidation by cytochrome P-450 isozymes to hexanols, predominantly 2-hexanol. Inhalation of high concentrations produces first a state of mild euphoria, followed by somnolence with headaches and nausea. 2,5-Hexanedione also reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. Continued exposure may lead to paralysis of the arms and legs. |
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Structure | |
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Synonyms | Value | Source |
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CH3-[CH2]4-CH3 | ChEBI | Hexan | ChEBI | N-Hexane | ChEBI | N-Hexane, 2-(13)C-labeled CPD | HMDB | N-Hexane, 3-(13)C-labeled CPD | HMDB | N-Hexane, 1-(13)C-labeled CPD | HMDB |
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Chemical Formula | C6H14 |
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Average Molecular Weight | 86.1754 |
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Monoisotopic Molecular Weight | 86.109550448 |
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IUPAC Name | hexane |
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Traditional Name | hexane |
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CAS Registry Number | 110-54-3 |
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SMILES | CCCCCC |
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InChI Identifier | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 |
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InChI Key | VLKZOEOYAKHREP-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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Indirect biological role: Environmental role: Industrial application: |
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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 | -93.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0095 mg/mL at 25 °C | Not Available | LogP | 3.90 | 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) | splash10-0a4l-9000000000-8ab77db137ff0d1e75f0 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-d534432d96279fe04f73 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-054o-9000000000-2c1489cf6d4c005a89ae | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-000i-9000000000-82853202ddc92c8709ae | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4l-9000000000-8ab77db137ff0d1e75f0 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052f-9000000000-d534432d96279fe04f73 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-054o-9000000000-2c1489cf6d4c005a89ae | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-000i-9000000000-82853202ddc92c8709ae | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0573-9000000000-a5e2bfa74b29082bd5a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-318ef636384b005bc4be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-78a07733b829adaafb09 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0c842d507eb6ba1f9733 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-c44d91f3b273433a3944 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-72fa4d8dca736350f1a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-05281e623da690ce94a4 | Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-054o-9000000000-3f28cfcd32d6c9e1da29 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | 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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Breath | 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 | 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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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative colitis | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Crohn's disease | | details |
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Associated Disorders and Diseases |
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Disease References | Ulcerative colitis |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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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 | FDB000765 |
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KNApSAcK ID | C00049006 |
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Chemspider ID | 7767 |
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KEGG Compound ID | C11271 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Hexane |
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METLIN ID | Not Available |
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PubChem Compound | 8058 |
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PDB ID | HEX |
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ChEBI ID | 29021 |
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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 | - Rathi A, Srivastava AK, Shirwaikar A, Singh Rawat AK, Mehrotra S: Hepatoprotective potential of Fumaria indica Pugsley whole plant extracts, fractions and an isolated alkaloid protopine. Phytomedicine. 2008 Jun;15(6-7):470-7. doi: 10.1016/j.phymed.2007.11.010. Epub 2008 Mar 4. [PubMed:18164606 ]
- Wiart C, Hannah A, Yusof M, Hamimah H, Sulaiman M: Growth inhibition of foodborne and nosocomial pathogens by aqueous fraction of bearded Argostemma (Argostemma involucratum Hemsl., Rubiaceae). J Herb Pharmacother. 2005;5(3):97-102. [PubMed:16520301 ]
- Freitas CS, Baggio CH, Dos Santos AC, Mayer B, Twardowschy A, Luiz AP, Marcon R, Soldi C, Pizzolatti MG, Dos Santos EP, Marques MC, Santos AR: Antinociceptive properties of the hydroalcoholic extract, fractions and compounds obtained from the aerial parts of Baccharis illinita DC in mice. Basic Clin Pharmacol Toxicol. 2009 Apr;104(4):285-92. doi: 10.1111/j.1742-7843.2008.00367.x. Epub 2009 Mar 5. [PubMed:19281601 ]
- Villena C, Vivas JM, Villar AM: Suppression of croton oil-induced rabbit corneal edema by sideritis javalambrensis. J Ethnopharmacol. 2000 Jul;71(1-2):301-5. [PubMed:10904177 ]
- Kunle O, Okogun J, Egamana E, Emojevwe E, Shok M: Antimicrobial activity of various extracts and carvacrol from Lippia multiflora leaf extract. Phytomedicine. 2003 Jan;10(1):59-61. [PubMed:12622465 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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