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 21:53:37 UTC |
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Update Date | 2021-09-23 21:53:37 UTC |
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HMDB ID | HMDB0302933 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sabinyl acetate |
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Description | Sabinyl acetate, also known as sabinyl acetic acid or sabinyl acetate, (1alpha,3beta,5alpha)-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Sabinyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sabinyl acetate can be found in common sage and rosemary, which makes sabinyl acetate a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C12CC1C(=C)C(C2)OC(C)=O InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3 |
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Synonyms | Value | Source |
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Sabinyl acetic acid | Generator | Sabinyl acetate, (1R-(1alpha,3beta,5alpha))-isomer | MeSH | Sabinyl acetate, (1alpha,3beta,5alpha)-isomer | MeSH |
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Chemical Formula | C12H18O2 |
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Average Molecular Weight | 194.2701 |
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Monoisotopic Molecular Weight | 194.13067982 |
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IUPAC Name | 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate |
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Traditional Name | 1-isopropyl-4-methylidenebicyclo[3.1.0]hexan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C12CC1C(=C)C(C2)OC(C)=O |
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InChI Identifier | InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3 |
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InChI Key | PBWRFXQNNGSAQG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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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 - Sabinyl acetate 10V, Positive-QTOF | splash10-0002-0900000000-9adbe7eb65d8a25b4caf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOF | splash10-0f7a-2900000000-be5418d59391716583db | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOF | splash10-0fai-9300000000-1cdfce665b5fa88436ae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOF | splash10-0f6x-1900000000-e275ca1dd30f1bb434a2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOF | splash10-0udl-2900000000-d64d9c6626a862b43416 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOF | splash10-0zg3-5900000000-dce9062455696e6fe43a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Positive-QTOF | splash10-0006-9200000000-5455a5c7cb3cb2a89c79 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Positive-QTOF | splash10-0006-9300000000-ebb4902d550366e635a2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Positive-QTOF | splash10-001l-8900000000-5f25c7420c179338e5eb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 10V, Negative-QTOF | splash10-0006-1900000000-6df5d5cdb7066f05bd53 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 20V, Negative-QTOF | splash10-0pb9-8900000000-71cbecee23c9e4a39c25 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sabinyl acetate 40V, Negative-QTOF | splash10-0a4l-9200000000-0d4c41d4cca50d1c1b91 | 2021-10-21 | Wishart Lab | View Spectrum |
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