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 17:53:07 UTC |
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Update Date | 2023-02-21 17:22:56 UTC |
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HMDB ID | HMDB0032990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one |
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Description | 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one has been detected, but not quantified in, herbs and spices. This could make 7-hydroxy-6-methyl-2H-1-benzopyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one. |
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Structure | CC1=CC2=C(OC(=O)C=C2)C=C1O InChI=1S/C10H8O3/c1-6-4-7-2-3-10(12)13-9(7)5-8(6)11/h2-5,11H,1H3 |
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Synonyms | Value | Source |
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6-Methylumbelliferone | HMDB | 7-Hydroxy-6-methylcoumarin | HMDB |
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Chemical Formula | C10H8O3 |
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Average Molecular Weight | 176.1687 |
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Monoisotopic Molecular Weight | 176.047344122 |
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IUPAC Name | 7-hydroxy-6-methyl-2H-chromen-2-one |
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Traditional Name | 7-hydroxy-6-methylchromen-2-one |
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CAS Registry Number | 53811-56-6 |
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SMILES | CC1=CC2=C(OC(=O)C=C2)C=C1O |
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InChI Identifier | InChI=1S/C10H8O3/c1-6-4-7-2-3-10(12)13-9(7)5-8(6)11/h2-5,11H,1H3 |
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InChI Key | QWQWBHZHRMHXOC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen 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 | |
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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 | 247 - 248 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 9776 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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Experimental GC-MS | GC-MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one EI-B (Non-derivatized) | splash10-002b-7900000000-14647595b20b9b27acdd | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one EI-B (Non-derivatized) | splash10-002b-7900000000-14647595b20b9b27acdd | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-0900000000-a84a7219482a3e9f2344 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one GC-MS (1 TMS) - 70eV, Positive | splash10-00dj-4690000000-18e07247af0bb5cec62f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 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 - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOF | splash10-004i-0900000000-30b162d9f815f2ad4931 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOF | splash10-004i-0900000000-5c78e67bbadc81e5b352 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOF | splash10-0a59-3900000000-738e1c7c456df0db9126 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOF | splash10-004i-0900000000-80e6a45b583d34488fa7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOF | splash10-004i-0900000000-68fd6f59274aa175e6e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOF | splash10-057i-3900000000-228efad55ffd18a97e4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOF | splash10-004i-0900000000-00ffe2c25b8beb0eeaa0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOF | splash10-004i-0900000000-c8fe15b4a3eb24aafcad | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOF | splash10-057i-4900000000-56decb7e705479d61e3a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOF | splash10-004i-0900000000-693f8014c5adb398a51a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOF | splash10-004i-0900000000-f4f0a0d7b45ce84dce49 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOF | splash10-0fi1-2900000000-6fe64d6ce6d6b0eeb7a7 | 2021-09-25 | 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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