Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:04 UTC |
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Update date | 2019-11-26 03:19:02 UTC |
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Primary ID | FDB020507 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Allixin |
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Description | Allixin belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Allixin has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), onion-family vegetables, garden onion (var.), red onion, and garden onions (Allium cepa). This could make allixin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Allixin. |
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CAS Number | 125263-70-9 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one | HMDB, MeSH | 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9ci | HMDB | Allixin | MeSH | 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI | db_source | 4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C12H18O4 |
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IUPAC name | 3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one |
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InChI Identifier | InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3 |
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InChI Key | OHRPDNHRQKOLGN-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC1=C(O)C(=O)C(OC)=C(C)O1 |
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Average Molecular Weight | 226.2689 |
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Monoisotopic Molecular Weight | 226.120509064 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Pyranone
- Alkyl aryl ether
- Heteroaromatic compound
- Cyclic ketone
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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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 63.70%; H 8.02%; O 28.28% | DFC |
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Melting Point | Mp 80-81° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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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 | [neutral] lmax 279 () (no solvent reported) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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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Predicted GC-MS | Allixin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ou-9720000000-093c9049ee1179128c0c | Spectrum | Predicted GC-MS | Allixin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05c6-9080000000-fc78c321e9e21fe5b632 | Spectrum | Predicted GC-MS | Allixin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Allixin, 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, Negative | splash10-004i-0190000000-fec9a9db5ebce3ccdee8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0170-4930000000-d67259b2c56a9ece556f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-9300000000-b7237de65b34f63e47f4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-ad51710abc526fd8455a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0190000000-d8c3e6f30bf1e5463a17 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066s-9310000000-3d25dada2e280115ae60 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-cb6d70574c64c7c469aa | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0adi-9440000000-0e9f7173dde50f35d55d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-03be665ab039ebb0c079 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-788709203e088fbfa0d0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00b9-0950000000-712f70606ce17abb77d1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-8aa3dedfe878db1e2f34 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 77892 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 86374 |
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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 | HMDB40705 |
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CRC / DFC (Dictionary of Food Compounds) ID | MTB81-G:MTB81-G |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALLIXIN |
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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 | Not Available |
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GoodScent ID | Not Available |
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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 | |
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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 | Not Available |
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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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