Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:50:29 UTC |
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Update Date | 2021-09-26 22:52:37 UTC |
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HMDB ID | HMDB0244699 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |
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Description | LY-294002, also known as ly 294002, belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review a significant number of articles have been published on LY-294002. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1 InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 |
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Synonyms | Value | Source |
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2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one | ChEBI | LY 294002 | ChEBI |
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Chemical Formula | C19H17NO3 |
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Average Molecular Weight | 307.3432 |
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Monoisotopic Molecular Weight | 307.120843415 |
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IUPAC Name | 2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one |
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Traditional Name | 2-(morpholin-4-yl)-8-phenylchromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1 |
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InChI Identifier | InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 |
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InChI Key | CZQHHVNHHHRRDU-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
- Dialkylarylamine
- Pyranone
- Monocyclic benzene moiety
- Morpholine
- Oxazinane
- Pyran
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Ether
- Dialkyl ether
- Azacycle
- Oxacycle
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 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 IndicesUnderivatized |
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Spectra |
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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 - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-0090000000-04116fe545838176e08a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-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 - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Positive-QTOF | splash10-0a4i-0019000000-b3f28cf199dbce5ca92d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Positive-QTOF | splash10-0a4i-1279000000-e3ee6a39169f40c8b062 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Positive-QTOF | splash10-0006-8590000000-a360eee0e5ad9aecbb4e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Negative-QTOF | splash10-0a4i-0019000000-c0f2fd0c374fff748055 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Negative-QTOF | splash10-0a4i-1139000000-87640087c61aee349daf | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Negative-QTOF | splash10-0f6w-6940000000-f866fcbc89196ca54cb2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Positive-QTOF | splash10-0a4i-0009000000-ed2be3ff544333dbf2f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Positive-QTOF | splash10-0a4i-0009000000-ed2be3ff544333dbf2f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Positive-QTOF | splash10-08gi-0890000000-15e050c3dcb940c45616 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Negative-QTOF | splash10-0a4i-0009000000-56560acea101cb12c02e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Negative-QTOF | splash10-0a4i-0019000000-b3277d6ef8c69841831c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Negative-QTOF | splash10-0w2a-0390000000-2ae35f966b0365febde4 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB02656 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 3835 |
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KEGG Compound ID | C15195 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 65329 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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