Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 18:03:55 UTC |
---|
Update Date | 2022-03-07 02:53:40 UTC |
---|
HMDB ID | HMDB0033349 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Casimiroin |
---|
Description | Casimiroin belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Casimiroin has been detected, but not quantified in, pomes. This could make casimiroin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Casimiroin. |
---|
Structure | COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1 InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
6-Methoxy-9-methyl-(1,3)dioxolo(4,5-H)quinolin-8(9H)-one | MeSH | 4-Methoxy-1-methyl-7,8-methylenedioxy-2(1H)-quinolinone | HMDB | 6-Methoxy-9-methyl-1,3-dioxolo(4,5-H)quinolin-8(9H)-one | HMDB | 6-Methoxy-9-methyl-1,3-dioxolo[4,5-H]quinolin-8(9H)-one, 9ci | HMDB |
|
---|
Chemical Formula | C12H11NO4 |
---|
Average Molecular Weight | 233.22 |
---|
Monoisotopic Molecular Weight | 233.068807845 |
---|
IUPAC Name | 6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one |
---|
Traditional Name | casimiroin |
---|
CAS Registry Number | 477-89-4 |
---|
SMILES | COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1 |
---|
InChI Identifier | InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 |
---|
InChI Key | DPXXJCMMMXZVSW-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Quinolines and derivatives |
---|
Sub Class | Quinolones and derivatives |
---|
Direct Parent | Hydroquinolones |
---|
Alternative Parents | |
---|
Substituents | - Dihydroquinolone
- Dihydroquinoline
- Benzodioxole
- Alkyl aryl ether
- Pyridinone
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Lactam
- Ether
- Oxacycle
- Azacycle
- Acetal
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 202 - 203 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 10950 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Casimiroin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uxr-1590000000-c70b59dc35bdf60d7e50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Casimiroin 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 10V, Positive-QTOF | splash10-001i-0090000000-f042b42babccdf7dfe0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOF | splash10-001i-0090000000-b6335089477b8fda1dc8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOF | splash10-114l-1910000000-d8e1c63a6c4304964432 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOF | splash10-001i-0090000000-6422449a3590d6ceef75 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOF | splash10-001i-0090000000-fffc6bc47661e6265ef7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOF | splash10-0uki-2970000000-f56873d8712144e595c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 10V, Positive-QTOF | splash10-001i-0090000000-a3c4ed76b69cb58b201e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOF | splash10-001i-0090000000-7d2db07fd57fde671a3a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOF | splash10-0ue9-0950000000-a775d84cd25f2d1ae31e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOF | splash10-001i-0090000000-ca3cfa1e5f9142eb756d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOF | splash10-001i-0190000000-4872775dd5aa62619e65 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOF | splash10-0fka-0920000000-3c32cef7ab4d6eb2c3e7 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|