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 02:49:41 UTC |
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Update Date | 2022-03-07 02:56:54 UTC |
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HMDB ID | HMDB0041169 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Myrigalone H |
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Description | Myrigalone H 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 H is considered to be a flavonoid. Myrigalone H has been detected, but not quantified in, herbs and spices. This could make myrigalone H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalone H. |
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Structure | COC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C)C(O)=C1 InChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)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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1,1-Dicyclopropyl-N-(2-oxazolinyl)-methylamine | HMDB | 1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-1-propanone | HMDB | 2',4'-Dihydroxy-6'-methoxy-3'-methyldihydrochalcone | HMDB | 2-((Dicyclopropylmethyl)amino)-2-oxazoline | HMDB | 2-((Dicyclopropylmethyl)imino)-oxazolidine | HMDB | 2-((Dicyclopropylmethyl)imino)oxazolidine | HMDB | 2-(dicyclopropylmethylamino)-2-Oxazoline | HMDB | 2-(N-(Dicyclopropylmethyl)amino)oxazoline | HMDB | 2-(N-(Dicyclopropylmethyl)amino)oxazoline phosphate salt | HMDB | 4,5-dihydro-N-(Dicyclopropylmethyl)-2-oxazolamine | HMDB | N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine | HMDB | N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine | HMDB | N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine | HMDB | Oxaminozoline | HMDB | Oxaminozoline hemifumarate salt | HMDB | Rilmenidene | HMDB | Rilmenidene hemifumarate salt | HMDB | Rilmenidia | HMDB | Rilmenidine | HMDB | Rilmenidine hemifumarate | HMDB | Rilmenidine hemifumarate salt | HMDB | Rilmenidinum | 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-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylpropan-1-one |
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Traditional Name | myrigalone H |
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CAS Registry Number | 143502-00-5 |
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SMILES | COC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C)C(O)=C1 |
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InChI Identifier | InChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)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 | ZDJYWPQCNAPESX-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
- Benzoyl
- O-cresol
- Phenol ether
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 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 | 11.52 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Myrigalone H,1TMS,isomer #1 | COC1=CC(O)=C(C)C(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1 | 2417.6 | Semi standard non polar | 33892256 | Myrigalone H,1TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C(C)C(O)=C1C(=O)CCC1=CC=CC=C1 | 2398.6 | Semi standard non polar | 33892256 | Myrigalone H,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)=C1C(=O)CCC1=CC=CC=C1 | 2465.9 | Semi standard non polar | 33892256 | Myrigalone H,1TBDMS,isomer #1 | COC1=CC(O)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1 | 2683.0 | Semi standard non polar | 33892256 | Myrigalone H,1TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C)C(O)=C1C(=O)CCC1=CC=CC=C1 | 2665.9 | Semi standard non polar | 33892256 | Myrigalone H,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=CC=C1 | 2930.9 | 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 H GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-5920000000-7c694791d6166ed8cf65 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Myrigalone H GC-MS (2 TMS) - 70eV, Positive | splash10-014i-6815900000-8dee2d25494c1072c764 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Myrigalone H 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 H 10V, Positive-QTOF | splash10-000i-0290000000-26f432499ef3b8ced191 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 20V, Positive-QTOF | splash10-001i-1920000000-55d47809936801ca9023 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 40V, Positive-QTOF | splash10-0a4i-2900000000-38f581d821e8aff414c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 10V, Negative-QTOF | splash10-000i-0190000000-fdfcb9e95d023aac3632 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 20V, Negative-QTOF | splash10-0f79-0950000000-eb5bb6ccea2394bd2652 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 40V, Negative-QTOF | splash10-0674-5910000000-6ecda5de29f39d7ec3df | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 10V, Negative-QTOF | splash10-000i-0290000000-b20320d4a69e2495dd32 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 20V, Negative-QTOF | splash10-000i-2960000000-c754614cc99271f96a94 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 40V, Negative-QTOF | splash10-0043-6940000000-9822c08c31857bf15125 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 10V, Positive-QTOF | splash10-000i-0090000000-70be716e768197d9205a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 20V, Positive-QTOF | splash10-0543-2910000000-9b5582b6d710e245c2ff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Myrigalone H 40V, Positive-QTOF | splash10-0a4i-4910000000-de862f94160227e3985a | 2021-09-25 | Wishart Lab | View Spectrum |
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