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 17:37:55 UTC |
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Update Date | 2022-03-07 02:52:37 UTC |
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HMDB ID | HMDB0030606 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone |
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Description | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 1,7-Dihydroxy-3-methoxy-2-prenylxanthone. |
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Structure | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=CC(O)=CC=C1O2 InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 |
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Synonyms | Value | Source |
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1,7-Dihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one | PhytoBank | 1,7-Dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one | PhytoBank |
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Chemical Formula | C19H18O5 |
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Average Molecular Weight | 326.3432 |
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Monoisotopic Molecular Weight | 326.115423686 |
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IUPAC Name | 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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Traditional Name | 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one |
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CAS Registry Number | 77741-58-3 |
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SMILES | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C=CC(O)=C1 |
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InChI Identifier | InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 |
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InChI Key | JKOMBLYQDHTFJC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
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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 | 2-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 2-prenylated xanthone
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | Not Available |
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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 | 220 - 222 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,7-Dihydroxy-3-methoxy-2-prenylxanthone,1TMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=CC(O)=CC=C1O2 | 3069.8 | Semi standard non polar | 33892256 | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone,1TMS,isomer #2 | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=CC(O[Si](C)(C)C)=CC=C1O2 | 3105.1 | Semi standard non polar | 33892256 | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone,2TMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=CC(O[Si](C)(C)C)=CC=C1O2 | 3070.3 | Semi standard non polar | 33892256 | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone,1TBDMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=CC(O)=CC=C1O2 | 3292.5 | Semi standard non polar | 33892256 | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone,1TBDMS,isomer #2 | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O2 | 3306.0 | Semi standard non polar | 33892256 | 1,7-Dihydroxy-3-methoxy-2-prenylxanthone,2TBDMS,isomer #1 | COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O2 | 3514.0 | 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 - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ot-1094000000-69843e264f64f9f8e93c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone GC-MS (2 TMS) - 70eV, Positive | splash10-0a6r-5034900000-60e69148d27503f2dd65 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 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 - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 10V, Positive-QTOF | splash10-004i-0039000000-7289392ced24974b8967 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 20V, Positive-QTOF | splash10-00vi-3096000000-50be3504d016bf35fab9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 40V, Positive-QTOF | splash10-014r-7490000000-1d4e9dea5adb5bb89368 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 10V, Negative-QTOF | splash10-004i-0009000000-3742ce35146ed5a09205 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 20V, Negative-QTOF | splash10-004i-0039000000-62db0631f713092cc423 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 40V, Negative-QTOF | splash10-052r-4961000000-2850d9ffad2e00bf4595 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 10V, Positive-QTOF | splash10-00b9-0069000000-cfe979e6aa25fb01695f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 20V, Positive-QTOF | splash10-00di-0090000000-0c01b3aff5f7dc49c9e8 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 40V, Positive-QTOF | splash10-0006-0190000000-413b0ccad37651fd78a8 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 10V, Negative-QTOF | splash10-004i-0009000000-9e96b9c23c7cae4a8238 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 20V, Negative-QTOF | splash10-004i-0039000000-0d3fa1c0a944d1c7a285 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 40V, Negative-QTOF | splash10-00r6-1293000000-53b524132390354c053c | 2021-09-25 | Wishart Lab | View Spectrum |
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