Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 21:59:57 UTC |
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Update Date | 2022-03-07 02:55:04 UTC |
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HMDB ID | HMDB0036823 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Theaspirane |
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Description | Theaspirane, also known as fema 3774, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Theaspirane is a green, herbal, and leaf tasting compound. Theaspirane has been detected, but not quantified in, several different foods, such as black tea, fruits, alcoholic beverages, green tea, and herbal tea. This could make theaspirane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Theaspirane. |
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Structure | CC1CCC2(O1)C(C)=CCCC2(C)C InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 |
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Synonyms | Value | Source |
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1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene | ChEBI | 1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene | ChEBI | FEMA 3774 | ChEBI | 2,6,6,10-Tetramethyl-1-oxaspiro(4.5)dec-9-ene | MeSH | (+/-)-theaspirane | HMDB | 1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-ene | HMDB | 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene | HMDB | 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene | HMDB | 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene | HMDB | 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ci | HMDB | 2,6,10,10-Tetramethyl-oxa-spiro-dec-6-ene | HMDB | 6,9-Epoxy-4-megastigmene | HMDB | cis-Theaspirane | HMDB | Theaspirane a | HMDB | Theaspirane b | HMDB | Theaspirane is I | HMDB | Theaspirane is II | HMDB | Theaspirane, I | HMDB | Theaspirane, II | HMDB |
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Chemical Formula | C13H22O |
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Average Molecular Weight | 194.3132 |
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Monoisotopic Molecular Weight | 194.167065326 |
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IUPAC Name | 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene |
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Traditional Name | 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene |
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CAS Registry Number | 36431-72-8 |
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SMILES | CC1CCC2(O1)C(C)=CCCC2(C)C |
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InChI Identifier | InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 |
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InChI Key | GYUZHTWCNKINPY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Oxacycle
- Ether
- 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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Theaspirane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-2900000000-2bb3f9923b0079e6cd6a | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Theaspirane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 10V, Negative-QTOF | splash10-0006-0900000000-e84c80ad2252bba16792 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 20V, Negative-QTOF | splash10-0006-0900000000-6ada400727fc5c863b4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 40V, Negative-QTOF | splash10-0pbi-3900000000-397f259370d23911c81c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 10V, Negative-QTOF | splash10-0006-0900000000-f4ac9f2710ef63610b81 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 20V, Negative-QTOF | splash10-0006-0900000000-82ca283a492052b65835 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 40V, Negative-QTOF | splash10-0006-0900000000-3f03637207802e999f02 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 10V, Positive-QTOF | splash10-0002-1900000000-51e382d753abc3960ba4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 20V, Positive-QTOF | splash10-000b-5900000000-760acb81cc639794979d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 40V, Positive-QTOF | splash10-0ldl-9200000000-a2089cbe51cc1d7f302d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 10V, Positive-QTOF | splash10-0002-0900000000-bb6971ce2781807265e3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 20V, Positive-QTOF | splash10-000i-6900000000-3a42b716d3f3705e38af | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Theaspirane 40V, Positive-QTOF | splash10-00kf-9200000000-f5385e4c728494f4972d | 2021-09-23 | Wishart Lab | View Spectrum |
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