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 18:03:45 UTC |
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Update Date | 2022-03-07 02:53:40 UTC |
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HMDB ID | HMDB0033346 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ribalinium |
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Description | Ribalinium belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton. Ribalinium has been detected, but not quantified in, herbs and spices. This could make ribalinium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ribalinium. |
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Structure | COC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1 |
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Synonyms | Value | Source |
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2,3-dihydro-6-Hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-9-methylfuro[2,3-b]quinolinium, 9ci | HMDB |
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Chemical Formula | C16H20NO4 |
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Average Molecular Weight | 290.3343 |
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Monoisotopic Molecular Weight | 290.139233133 |
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IUPAC Name | 6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium |
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Traditional Name | 6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium |
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CAS Registry Number | 6883-22-3 |
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SMILES | COC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O |
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InChI Identifier | InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1 |
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InChI Key | RUZDYQSFFIVRRP-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton. |
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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 | Dihydrofuranoquinolines |
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Direct Parent | Dihydrofuranoquinolines |
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Alternative Parents | |
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Substituents | - Dihydrofuranoquinoline
- Hydroxyquinoline
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyridine
- Pyridinium
- Benzenoid
- Heteroaromatic compound
- Tertiary alcohol
- Ether
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic cation
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ribalinium,1TMS,isomer #1 | COC1=C2CC(C(C)(C)O)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C)C=C12 | 2556.5 | Semi standard non polar | 33892256 | Ribalinium,1TMS,isomer #2 | COC1=C2CC(C(C)(C)O[Si](C)(C)C)OC2=[N+](C)C2=CC=C(O)C=C12 | 2518.4 | Semi standard non polar | 33892256 | Ribalinium,2TMS,isomer #1 | COC1=C2CC(C(C)(C)O[Si](C)(C)C)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C)C=C12 | 2571.6 | Semi standard non polar | 33892256 | Ribalinium,1TBDMS,isomer #1 | COC1=C2CC(C(C)(C)O)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12 | 2768.4 | Semi standard non polar | 33892256 | Ribalinium,1TBDMS,isomer #2 | COC1=C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2=[N+](C)C2=CC=C(O)C=C12 | 2763.9 | Semi standard non polar | 33892256 | Ribalinium,2TBDMS,isomer #1 | COC1=C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12 | 2994.0 | Semi standard non polar | 33892256 |
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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 - Ribalinium GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-7390000000-343618e9ef92845688de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ribalinium GC-MS (2 TMS) - 70eV, Positive | splash10-00ri-9203300000-97206f0406f0e102a670 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ribalinium 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 - Ribalinium 10V, Positive-QTOF | splash10-0006-0090000000-f24685e9b4ca3ce66ebd | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 20V, Positive-QTOF | splash10-001i-8090000000-5f8da842c0fb3e87100e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 40V, Positive-QTOF | splash10-05g0-9540000000-131bbb1a89f09aa8ca62 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 10V, Negative-QTOF | splash10-000i-0090000000-b00adf75a472e4254fb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 20V, Negative-QTOF | splash10-000i-0090000000-d768944246298417afd7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 40V, Negative-QTOF | splash10-05q0-9800000000-a6bdb46b7c63231979f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 10V, Positive-QTOF | splash10-0006-0090000000-b6ad120a5c872713fc35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 20V, Positive-QTOF | splash10-006x-0090000000-90dbe84add9ed9c08da1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ribalinium 40V, Positive-QTOF | splash10-01ws-1890000000-e152f6071392aed624c5 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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