Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:58 UTC |
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Update date | 2020-09-17 15:35:14 UTC |
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Primary ID | FDB013896 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl hexanoate |
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Description | Methyl hexanoate, also known as Hexanoic acid, methyl ester, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. Methyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl hexanoate is a sweet, ether, and fresh tasting compound. It has been detected, but not quantified, in several different foods, such as garden tomato, cereals and cereal products, potato, blackberries, and pineapples. It is also present in wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. |
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CAS Number | 106-70-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Caproic acid, methyl ester | ChEBI | Hexanoic acid, methyl ester | ChEBI | Methyl caproate | ChEBI | Methyl capronate | ChEBI | Methyl hexoate | ChEBI | Methyl hexylate | ChEBI | Methyl N-hexanoate | ChEBI | Caproate, methyl ester | Generator | Hexanoate, methyl ester | Generator | Methyl caproic acid | Generator | Methyl capronic acid | Generator | Methyl hexoic acid | Generator | Methyl hexylic acid | Generator | Methyl N-hexanoic acid | Generator | Methyl hexanoic acid | Generator | Hexanoic acid methyl ester | MeSH | Caproic acid methyl ester | HMDB | FEMA 2708 | HMDB | Hexanoic acid,methyl ester | HMDB | Methyl ester OF hexanoic acid | HMDB | Methyl N-hexoate | HMDB | N-Caproic acid methyl ester | HMDB | Methyl ester of hexanoic acid | biospider | Methyl hexanoate | db_source | Methyl n-hexanoate | biospider | Methyl n-hexoate | biospider | N-caproic acid methyl ester | biospider |
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Predicted Properties | |
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Chemical Formula | C7H14O2 |
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IUPAC name | methyl hexanoate |
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InChI Identifier | InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 |
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InChI Key | NUKZAGXMHTUAFE-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(=O)OC |
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Average Molecular Weight | 130.1849 |
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Monoisotopic Molecular Weight | 130.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid methyl esters |
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Alternative Parents | |
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Substituents | - Fatty acid methyl ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 64.58%; H 10.84%; O 24.58% | DFC |
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Melting Point | Fp -71° | DFC |
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Boiling Point | Bp15 52° | DFC |
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Experimental Water Solubility | 1.33 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d244 0.89 | DFC |
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Refractive Index | n20D 1.4049 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00dl-9000000000-75aeb95245490ac946fd | 2015-03-01 | View Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9000000000-5fd7dd35ac31db3ce698 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-1c6d18f72b4323dcbb3d | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dr-9000000000-6225c83416702a604da1 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-001i-3900000000-0c44c168a189853c4cf6 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-8b4e4b7f45f5daa26918 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-a2223723dd919d58ae77 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9000000000-5fd7dd35ac31db3ce698 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-1c6d18f72b4323dcbb3d | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dr-9000000000-6225c83416702a604da1 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-001i-3900000000-0c44c168a189853c4cf6 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-8b4e4b7f45f5daa26918 | Spectrum | GC-MS | Methyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-a2223723dd919d58ae77 | Spectrum | Predicted GC-MS | Methyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054o-9100000000-5c5441910ed6871e126a | Spectrum | Predicted GC-MS | Methyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001j-9700000000-20aff68cecf4b94eb69d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053s-9300000000-2abfc6def199d6c034d0 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-a14024b94794555f817a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-4900000000-fbf7350bd3959c6aa41c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9700000000-8044dddb59bff9baf05c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-962e1a76813769aaa8cc | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-9100000000-81b1ddc8853975968bda | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-1642da4284db2d3c9ade | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-98e8fa5a1965a4485ed8 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-21c5ae8d52f2e0f4cd33 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9000000000-c2b6445fe17cc85089a3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-20dcedc901c3e9419445 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 7536 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7824 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35238 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJQ79-J:JJQ77-H |
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EAFUS ID | 2357 |
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Dr. Duke ID | CAPROIC-ACID-METHYL-ESTER|METHYL-CAPROATE|HEXANOIC-ACID-METHYL-ESTER|METHYL-HEXANOATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 106-70-7 |
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GoodScent ID | rw1008741 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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fruit |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| fresh |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| sweet |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ether |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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