Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:02 UTC |
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Update date | 2019-11-26 03:16:56 UTC |
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Primary ID | FDB018948 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | (1xi,4xi,6xi)-Carvone oxide |
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Description | (1xi,4xi,6xi)-Carvone oxide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (1xi,4xi,6xi)-Carvone oxide has been detected, but not quantified in, herbs and spices. This could make (1XI,4XI,6XI)-carvone oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1xi,4xi,6xi)-Carvone oxide. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H14O2 |
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IUPAC name | 1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one |
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InChI Identifier | InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3 |
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InChI Key | YGMNGQDLUQECTO-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=C)C1CC2OC2(C)C(=O)C1 |
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Average Molecular Weight | 166.217 |
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Monoisotopic Molecular Weight | 166.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Ketone
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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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 |
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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 72.26%; H 8.49%; O 19.25% | DFC |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Carvone oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00lg-9100000000-bea26d8e5b06b244f835 | Spectrum | Predicted GC-MS | Carvone oxide, 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 | splash10-014i-0900000000-71120e48dbe5363a407a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-2f33faefdece06179bd5 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9100000000-84a3284e250c6320c9e3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-ac22e22ef8494d78a90b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-6ea6bb0727d9a91fc4ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aou-9600000000-cc87994e6235057bfed2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1900000000-539f69d99e637521d99c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-8900000000-44c3b921531d7e632f29 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9100000000-46ccebc7a4bd2478512e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-349584a3f625d5b5807f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-5d1ea4186d38481826d9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kb-4900000000-bb4ddb0323fed09c927a | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 90387 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 100031 |
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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 | HMDB39382 |
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CRC / DFC (Dictionary of Food Compounds) ID | KLW15-Q:LNK29-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | Not Available |
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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 | |
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