Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 18:29:45 UTC |
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Update Date | 2021-09-23 18:29:45 UTC |
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HMDB ID | HMDB0302532 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | cis-Limonene-1,2-oxide |
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Description | (4r)-limonene 1alpha,2alpha-epoxide, also known as 1beta,2beta-epoxy-4betah-P-menth-8-ene, is a member of the class of 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 (4r)-limonene 1alpha,2alpha-epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (4r)-limonene 1alpha,2alpha-epoxide is a citrus and fresh tasting compound found in lemon and wild celery, which makes (4r)-limonene 1alpha,2alpha-epoxide a potential biomarker for the consumption of these food products. |
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Structure | CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
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Synonyms | Value | Source |
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(1R,4R,6S)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane | ChEBI | 1beta,2beta-Epoxy-4betah-p-menth-8-ene | ChEBI | 1b,2b-Epoxy-4betah-p-menth-8-ene | Generator | 1Β,2β-epoxy-4betah-p-menth-8-ene | Generator |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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IUPAC Name | (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane |
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Traditional Name | (4R)-limonene 1β,2β-epoxide |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 |
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InChI Identifier | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
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InChI Key | CCEFMUBVSUDRLG-KXUCPTDWSA-N |
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Chemical Taxonomy |
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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 | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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Spectra |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 10V, Positive-QTOF | splash10-0udi-0900000000-3c1aa1a5e0f61835962d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 20V, Positive-QTOF | splash10-0udr-3900000000-86882c765e64ddc05192 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 40V, Positive-QTOF | splash10-0ldi-9000000000-a653f610d8c769c8f581 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 10V, Negative-QTOF | splash10-0udi-0900000000-b330335669a8886c1ed3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 20V, Negative-QTOF | splash10-0udi-1900000000-b7f31881782717e4ef0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 40V, Negative-QTOF | splash10-05n0-9600000000-66905c235c49a5386841 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 20V, Negative-QTOF | splash10-0udi-0900000000-4c49b375f7aae96ad305 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 40V, Negative-QTOF | splash10-1000-6900000000-ab085761a68f75073256 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 10V, Positive-QTOF | splash10-0udr-3900000000-fbc31cf20658ca9fcd34 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 20V, Positive-QTOF | splash10-05n3-9500000000-edf4637ffc55f65c3f8f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-Limonene-1,2-oxide 40V, Positive-QTOF | splash10-0fr6-9100000000-b94cebb6da5a89465afb | 2021-10-21 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB02924 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB005025 |
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KNApSAcK ID | C00052234 |
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Chemspider ID | 5256823 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 35669 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1511221 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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