Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:25 UTC |
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Update date | 2019-11-26 03:00:16 UTC |
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Primary ID | FDB004836 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Deoxy-2,3-dihydromycosinol |
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Description | 4-deoxy-2,3-dihydromycosinol is a member of the class of compounds known as ketals. Ketals are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 4-deoxy-2,3-dihydromycosinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-deoxy-2,3-dihydromycosinol can be found in roman camomile, which makes 4-deoxy-2,3-dihydromycosinol a potential biomarker for the consumption of this food product. |
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CAS Number | 16863-61-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiyn-1-ylidene)- | manual | 2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene | manual | 3-(Hexa-2,4-diyn-1-ylidene)-4,8-dioxaspiro[4.4]non-1-ene | manual | 4-Deoxy-2,3-dihydromycosinol | manual | En-yn-dicycloether | db_source | Mycosinol; 4-Deoxy, 2,3-dihydro | manual | Tonghaosu | manual |
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Predicted Properties | |
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Chemical Formula | C13H12O2 |
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IUPAC name | 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene |
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InChI Identifier | InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3 |
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InChI Key | WTRXKCNFPMTAJV-UHFFFAOYSA-N |
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Isomeric SMILES | CC#CC#CC=C1OC2(CCCO2)C=C1 |
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Average Molecular Weight | 200.2332 |
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Monoisotopic Molecular Weight | 200.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Tetrahydrofuran
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available | |
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Melting Point | Not Available | |
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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 | Not Available | |
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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 | Not Available |
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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 | splash10-0udi-4490000000-5109fad91a805d26bee4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-9530000000-ad38155547a61f6610df | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fbd-9200000000-324a7155ec1e2223367b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3900000000-f030aa25f5e0e4b2ce13 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-4900000000-895ff31176094d93bbd3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9400000000-cd3c6594dcdf9e7ddcd5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-2490000000-d43aaa315966c34d268e | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0l4l-6910000000-1f2bc8af947241775762 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00b9-9400000000-9190cd9efac177489412 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-9a55e37b93cc8d2eb060 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-8900000000-4951d7c3614229795a8f | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-044r-9400000000-715e4c0f7814f3af25dd | 2021-10-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5352496 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | EN-YN-DICYCLOETHER |
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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 | Descriptor | ID | Definition | Reference |
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anti anaphylactic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti inflammatory | 35472 | A substance that reduces or suppresses inflammation. | DUKE | anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | anti spasmodic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | 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 | 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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