Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:25:16 UTC |
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Update Date | 2022-03-07 02:55:38 UTC |
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HMDB ID | HMDB0038138 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Bisabolol oxide C |
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Description | alpha-Bisabolol oxide C, also known as α-bisabolol oxide C, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. alpha-Bisabolol oxide C has been detected, but not quantified in, several different foods, such as german camomiles (Matricaria recutita), red tea, fats and oils, green tea, and herbs and spices. This could make alpha-bisabolol oxide C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Bisabolol oxide C. |
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Structure | CC(C)=CCCC1(C)OC2(C)CCC1CC2O InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 |
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Synonyms | Value | Source |
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a-Bisabolol oxide C | Generator | Α-bisabolol oxide C | Generator | 1,5-Bis(2-carboxyanilino)anthraquinone | HMDB | Bisabolol oxide C | HMDB | N,N'-(1,5-anthraquinonylene)dianthranilic acid | HMDB | N,N'-1,5-anthraquinonylenedi--anthranilic acid | HMDB | N,N'-1,5-anthraquinonylenedi-anthranilic acid | HMDB | Violet BN acid anthraquinone | HMDB | Vulcan violet BN | HMDB |
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Chemical Formula | C15H26O2 |
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Average Molecular Weight | 238.3657 |
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Monoisotopic Molecular Weight | 238.193280076 |
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IUPAC Name | 1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-6-ol |
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Traditional Name | 1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-6-ol |
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CAS Registry Number | 59861-08-4 |
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SMILES | CC(C)=CCCC1(C)OC2(C)CCC1CC2O |
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InChI Identifier | InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 |
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InChI Key | YXKYEDPZIRLAKN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 99 - 100 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 42.12 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatized |
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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 - alpha-Bisabolol oxide C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9620000000-c99dda84adb0ad2da6e2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Bisabolol oxide C GC-MS (1 TMS) - 70eV, Positive | splash10-00bl-9130000000-7a75dc0ff2be3c2a2d8b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Bisabolol oxide C 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 - alpha-Bisabolol oxide C 10V, Positive-QTOF | splash10-000i-0290000000-e008269dc7833b2e566b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 20V, Positive-QTOF | splash10-00kr-4970000000-5393a92a8e2446bfeaca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 40V, Positive-QTOF | splash10-0gb9-9600000000-52ace0f5559168d49f50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 10V, Negative-QTOF | splash10-000i-0090000000-654ed5302e65b3a60e49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 20V, Negative-QTOF | splash10-000i-0090000000-5758c383c882e69e0629 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 40V, Negative-QTOF | splash10-0q2i-2940000000-de4dcd6832a649c261e8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 10V, Positive-QTOF | splash10-000i-0490000000-592448e0397077774c5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 20V, Positive-QTOF | splash10-001u-9110000000-b71e32fdc9c2df870ac6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 40V, Positive-QTOF | splash10-067i-9000000000-59ba8cab0ad0b9ca86fd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 10V, Negative-QTOF | splash10-000i-0090000000-e665f494a7390ebf108d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 20V, Negative-QTOF | splash10-000i-0090000000-e665f494a7390ebf108d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Bisabolol oxide C 40V, Negative-QTOF | splash10-000i-0090000000-83bbce57b482778820d7 | 2021-09-22 | Wishart Lab | View Spectrum |
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