Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:49:38 UTC |
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Update Date | 2022-03-07 02:56:54 UTC |
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HMDB ID | HMDB0041168 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Myrigalone G |
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Description | Myrigalone G belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, myrigalone g is considered to be a flavonoid. Myrigalone G has been detected, but not quantified in, herbs and spices. This could make myrigalone g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalone G. |
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Structure | COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1 InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 |
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Synonyms | Value | Source |
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1-(2,6-Dihydroxy-4-methoxy-3-methylphenyl)-3-phenyl-1-propanone | HMDB | 2',6'-Dihydroxy-4'-methoxy-3'-methyldihydrochalcone | HMDB |
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Chemical Formula | C17H18O4 |
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Average Molecular Weight | 286.3224 |
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Monoisotopic Molecular Weight | 286.120509064 |
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IUPAC Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one |
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Traditional Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one |
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CAS Registry Number | 83247-38-5 |
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SMILES | COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1 |
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InChI Identifier | InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 |
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InChI Key | BMBFYUFAFGLKJJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxy-dihydrochalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxy-dihydrochalcone
- Cinnamylphenol
- Alkyl-phenylketone
- Butyrophenone
- Methoxyphenol
- Phenylketone
- Phenoxy compound
- Anisole
- Benzoyl
- O-cresol
- Methoxybenzene
- P-cresol
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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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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Myrigalone G,1TMS,isomer #1 | COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C | 2379.4 | Semi standard non polar | 33892256 | Myrigalone G,1TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C | 2389.2 | Semi standard non polar | 33892256 | Myrigalone G,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C | 2464.1 | Semi standard non polar | 33892256 | Myrigalone G,1TBDMS,isomer #1 | COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C | 2636.8 | Semi standard non polar | 33892256 | Myrigalone G,1TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C | 2650.4 | Semi standard non polar | 33892256 | Myrigalone G,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C | 2914.8 | 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 - Myrigalone G GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-5920000000-30923d9b0dbba166fa08 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Myrigalone G GC-MS (2 TMS) - 70eV, Positive | splash10-014i-5915600000-245c539c3fb008930385 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Myrigalone G 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 - Myrigalone G 10V, Positive-QTOF | splash10-000i-0290000000-d4f207a1a2f092dcc18d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Positive-QTOF | splash10-001i-1920000000-2a481799c9f012b15b27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Positive-QTOF | splash10-0r03-2900000000-b215ea6ca2c64d5c8708 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Negative-QTOF | splash10-000i-0190000000-8c8bf3c0489e193fee29 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Negative-QTOF | splash10-0f79-0940000000-16a7abbff4564a62816a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Negative-QTOF | splash10-00kn-4910000000-4d2328dfd4d55ad1dd0b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Negative-QTOF | splash10-000i-0290000000-a3214ae15f9b7e584f67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Negative-QTOF | splash10-0f79-0930000000-362ff849b4483866e8d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Negative-QTOF | splash10-002r-4920000000-c60512708b0a94eccde7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Positive-QTOF | splash10-000i-1590000000-64513917e64ed1e57a52 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Positive-QTOF | splash10-053r-2910000000-f157734efe6a304b81e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Positive-QTOF | splash10-0a4i-4900000000-4d83a3259702400b192a | 2021-09-22 | Wishart Lab | View Spectrum |
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