Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:05 UTC |
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Update date | 2019-11-26 03:12:18 UTC |
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Primary ID | FDB015837 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,2:3,4-Diepoxy-p-menth-8-ene |
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Description | 1,2:3,4-Diepoxy-p-menth-8-ene 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. 1,2:3,4-Diepoxy-p-menth-8-ene has been detected, but not quantified in, herbs and spices and parsleys (Petroselinum crispum). This could make 1,2:3,4-diepoxy-p-menth-8-ene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2:3,4-Diepoxy-p-menth-8-ene. |
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CAS Number | 120749-18-0 |
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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 | 4-methyl-7-(prop-1-en-2-yl)-3,8-dioxatricyclo[5.1.0.0²,⁴]octane |
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InChI Identifier | InChI=1S/C10H14O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h7-8H,1,4-5H2,2-3H3 |
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InChI Key | CJWLGOWMMDDXLV-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=C)C12CCC3(C)OC3C1O2 |
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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
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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 | 1,2:3,4-Diepoxy-p-menth-8-ene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9200000000-5f456934bf0b315b87ff | Spectrum | Predicted GC-MS | 1,2:3,4-Diepoxy-p-menth-8-ene, 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 | splash10-014i-0900000000-caa31f2ea36384e49d71 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-b83c3356ebae241c5b2b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-067i-9200000000-f837da187a5e5af33402 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-349584a3f625d5b5807f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-349584a3f625d5b5807f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0900000000-22bbbd73ce0835e3eaee | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-a4214a8092a1ac467c60 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-f71607ce82f84a9cc6f7 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9700000000-8a1c6dec3dcc65246555 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-ddb0b4ad317a92ec611b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-347ba2801e886393f154 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9800000000-0b7412885fc31efb8faf | 2021-09-24 | 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 | Not Available |
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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 | HMDB36879 |
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CRC / DFC (Dictionary of Food Compounds) ID | KJV54-I:KJV54-I |
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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 | C00010812 |
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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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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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