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 17:35:18 UTC |
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Update Date | 2023-02-21 17:19:29 UTC |
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HMDB ID | HMDB0030179 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Edulitine |
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Description | Edulitine, also known as robustinin, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on Edulitine. |
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Structure | COC1=CC(=O)NC2=C(OC)C=CC=C12 InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) |
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Synonyms | Value | Source |
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4,8-Dimethoxy-2(1H)-quinolinone | HMDB | Robustinin | HMDB | Robustinine | HMDB |
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Chemical Formula | C11H11NO3 |
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Average Molecular Weight | 205.2099 |
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Monoisotopic Molecular Weight | 205.073893223 |
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IUPAC Name | 4,8-dimethoxy-1,2-dihydroquinolin-2-one |
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Traditional Name | 4,8-dimethoxy-1H-quinolin-2-one |
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CAS Registry Number | 15272-24-9 |
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SMILES | COC1=CC(=O)NC2=C(OC)C=CC=C12 |
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InChI Identifier | InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) |
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InChI Key | HPPSTURWGYFXQN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. |
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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 | Quinolones and derivatives |
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Direct Parent | Hydroquinolones |
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Alternative Parents | |
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Substituents | - Dihydroquinolone
- Dihydroquinoline
- Anisole
- Alkyl aryl ether
- Pyridinone
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Vinylogous ester
- Lactam
- Azacycle
- Ether
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
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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 | 235 - 236 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 10570 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 - Edulitine GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i1-0900000000-5cbf89761e1f5590e817 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Edulitine 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 - Edulitine 10V, Positive-QTOF | splash10-0a4i-0190000000-d8c1260484f253f52753 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 20V, Positive-QTOF | splash10-0ab9-0690000000-fa573470734618eccbdf | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 40V, Positive-QTOF | splash10-01vo-0900000000-4fa1bf94c8d8db9c5cb7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 10V, Negative-QTOF | splash10-0udi-0090000000-7cd435237690dad1e05d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 20V, Negative-QTOF | splash10-0udi-0690000000-b93a2d1a5e2771265760 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 40V, Negative-QTOF | splash10-052r-1900000000-cddc0d753e75a72818aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 10V, Positive-QTOF | splash10-0a4i-0090000000-0bd7463b0e3cbaade6d2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 20V, Positive-QTOF | splash10-0a4i-0190000000-bbf3dd62690b629e8b3d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 40V, Positive-QTOF | splash10-00dj-1900000000-316cc021e455bcaed903 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 10V, Negative-QTOF | splash10-0udi-0090000000-fb252b861176302082ca | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 20V, Negative-QTOF | splash10-0udi-0390000000-1a714e3cea484e528ef8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Edulitine 40V, Negative-QTOF | splash10-0a4l-5900000000-622d65a54a09d0e4a5be | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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