Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:20:44 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040763 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Italicene ether |
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Description | Neoacrimarine E belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Neoacrimarine E is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neoacrimarine E has been detected, but not quantified in, citrus. This could make neoacrimarine e a potential biomarker for the consumption of these foods. |
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Structure | CC1CCC2C(C)(C)OC3C=C(C)CCC123 InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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(-)-Neoacrimarine-e | HMDB |
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Chemical Formula | C15H24O |
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Average Molecular Weight | 220.3505 |
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Monoisotopic Molecular Weight | 220.18271539 |
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IUPAC Name | 2,6,6,10-tetramethyl-7-oxatricyclo[6.4.0.0¹,⁵]dodec-9-ene |
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Traditional Name | 2,6,6,10-tetramethyl-7-oxatricyclo[6.4.0.0¹,⁵]dodec-9-ene |
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CAS Registry Number | 104188-25-2 |
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SMILES | CC1CCC2C(C)(C)OC3C=C(C)CCC123 |
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InChI Identifier | InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3 |
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InChI Key | JGKMDLIITSKWAD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridones |
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Alternative Parents | |
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Substituents | - Acridone
- Pyranocoumarin
- Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Coumarin
- Dihydroquinolone
- Chromane
- Benzopyran
- Dihydroquinoline
- 1-benzopyran
- Anisole
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyridine
- Pyran
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous acid
- Lactone
- Oxacycle
- Azacycle
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | 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 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 - Italicene ether GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-4930000000-bb2de96b7f7fcb91bbea | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Italicene ether GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Italicene ether 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 - Italicene ether 10V, Positive-QTOF | splash10-00di-0190000000-97c81c1fbc4a9d9a0c17 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 20V, Positive-QTOF | splash10-00fr-4960000000-3d70363f3ad8b068e9cd | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 40V, Positive-QTOF | splash10-0pvi-9200000000-4963645e42e706a38821 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 10V, Negative-QTOF | splash10-014i-0090000000-b541f2a2df076099d8fb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 20V, Negative-QTOF | splash10-014i-0190000000-0a7acd997520f6a023b0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 40V, Negative-QTOF | splash10-0uxr-0910000000-6aa0813b0c9ea8929e1b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 10V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 20V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 40V, Negative-QTOF | splash10-014i-0190000000-647fa1b2de7b534539e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 10V, Positive-QTOF | splash10-00di-0090000000-a0be1c695aa70f176aed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 20V, Positive-QTOF | splash10-00di-0590000000-6baaa37fc713e48d6821 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Italicene ether 40V, Positive-QTOF | splash10-0006-3930000000-a80cb426c5fdc97d1e78 | 2021-09-22 | Wishart Lab | View Spectrum |
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