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 17:39:12 UTC |
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Update Date | 2022-03-07 02:52:42 UTC |
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HMDB ID | HMDB0030813 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cassiachromone |
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Description | Cassiachromone belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on Cassiachromone. |
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Structure | CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2 InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 |
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Synonyms | Value | Source |
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5-Acetonyl-7-hydroxy-2-methylchromone | HMDB | 2-Methyl-5-acetonyl-7-hydroxychromone | HMDB | 5-Acetonyl-7-hydroxy-2-methyl-chromone | HMDB | 5-Acetonyl-7-hydroxy-2-methylchromone, 8ci | HMDB | 7-Hydroxy-2-methyl-5-(2-oxopropyl)-4H-1-benzopyran-4-one, 9ci | HMDB |
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Chemical Formula | C13H12O4 |
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Average Molecular Weight | 232.232 |
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Monoisotopic Molecular Weight | 232.073558872 |
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IUPAC Name | 7-hydroxy-2-methyl-5-(2-oxopropyl)-4H-chromen-4-one |
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Traditional Name | 7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one |
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CAS Registry Number | 28955-30-8 |
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SMILES | CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2 |
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InChI Identifier | InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 |
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InChI Key | YMCXDPKFRCHLPK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Not Available | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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Cassiachromone,1TMS,isomer #1 | CC(=O)CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2 | 2206.9 | Semi standard non polar | 33892256 | Cassiachromone,1TMS,isomer #2 | CC(=CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2323.3 | Semi standard non polar | 33892256 | Cassiachromone,1TMS,isomer #3 | C=C(CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2273.2 | Semi standard non polar | 33892256 | Cassiachromone,2TMS,isomer #1 | CC(=CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2402.1 | Semi standard non polar | 33892256 | Cassiachromone,2TMS,isomer #1 | CC(=CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2369.8 | Standard non polar | 33892256 | Cassiachromone,2TMS,isomer #2 | C=C(CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2332.8 | Semi standard non polar | 33892256 | Cassiachromone,2TMS,isomer #2 | C=C(CC1=CC(O[Si](C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C | 2249.4 | Standard non polar | 33892256 | Cassiachromone,1TBDMS,isomer #1 | CC(=O)CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2 | 2462.9 | Semi standard non polar | 33892256 | Cassiachromone,1TBDMS,isomer #2 | CC(=CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2580.9 | Semi standard non polar | 33892256 | Cassiachromone,1TBDMS,isomer #3 | C=C(CC1=CC(O)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2520.6 | Semi standard non polar | 33892256 | Cassiachromone,2TBDMS,isomer #1 | CC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2878.7 | Semi standard non polar | 33892256 | Cassiachromone,2TBDMS,isomer #1 | CC(=CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2801.5 | Standard non polar | 33892256 | Cassiachromone,2TBDMS,isomer #2 | C=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2799.5 | Semi standard non polar | 33892256 | Cassiachromone,2TBDMS,isomer #2 | C=C(CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C)O2)O[Si](C)(C)C(C)(C)C | 2668.1 | 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 - Cassiachromone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-2910000000-c9ce848a7d4098502832 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiachromone GC-MS (1 TMS) - 70eV, Positive | splash10-03di-3090000000-a029aa553ec6c4682138 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiachromone 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 - Cassiachromone 10V, Positive-QTOF | splash10-00lr-0090000000-b805cd98f43c5a550c28 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Positive-QTOF | splash10-0159-0290000000-96fd8c6c418c7c67139c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Positive-QTOF | splash10-0002-1910000000-20ace327731e463799b5 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Negative-QTOF | splash10-001i-0090000000-b315ba64bf9426aa82e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Negative-QTOF | splash10-001i-0290000000-8bea5cbb752d19c7c362 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Negative-QTOF | splash10-01pd-3930000000-890352bd2f8e741885fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Positive-QTOF | splash10-001r-0790000000-e7c9a290d3b164ff6ecb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Positive-QTOF | splash10-000i-0930000000-0e8762be776456e658fd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Positive-QTOF | splash10-007a-0900000000-8baf0dbe73e3166361f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 10V, Negative-QTOF | splash10-001r-0590000000-e0719e01d4f2c6ad5735 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 20V, Negative-QTOF | splash10-000i-0920000000-7059011dd9ded57142ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiachromone 40V, Negative-QTOF | splash10-00kb-1920000000-3d8682603f6a1f827979 | 2021-09-22 | Wishart Lab | View Spectrum |
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