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 01:27:47 UTC |
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Update Date | 2022-03-07 02:56:24 UTC |
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HMDB ID | HMDB0039920 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone |
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Description | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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. 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone has been detected, but not quantified in, fruits. This could make 1-hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone. |
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Structure | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(O)C(C)=C)C(OC)=C(OC)C=C1O2 InChI=1S/C26H30O7/c1-13(2)8-9-15-18(30-5)11-20-23(24(15)28)25(29)22-16(10-17(27)14(3)4)26(32-7)21(31-6)12-19(22)33-20/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H30O7 |
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Average Molecular Weight | 454.5122 |
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Monoisotopic Molecular Weight | 454.199153314 |
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IUPAC Name | 1-hydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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Traditional Name | 1-hydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(O)C(C)=C)C(OC)=C(OC)C=C1O2 |
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InChI Identifier | InChI=1S/C26H30O7/c1-13(2)8-9-15-18(30-5)11-20-23(24(15)28)25(29)22-16(10-17(27)14(3)4)26(32-7)21(31-6)12-19(22)33-20/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 |
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InChI Key | IUZNOAOULJFDJI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 | 8-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 2-prenylated xanthone
- 8-prenylated xanthone
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Ether
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,1TMS,isomer #1 | C=C(C)C(O)CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(OC)C=C1O2 | 3436.3 | Semi standard non polar | 33892256 | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,1TMS,isomer #2 | C=C(C)C(CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O)C(CC=C(C)C)=C(OC)C=C1O2)O[Si](C)(C)C | 3466.9 | Semi standard non polar | 33892256 | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,2TMS,isomer #1 | C=C(C)C(CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(OC)C=C1O2)O[Si](C)(C)C | 3386.5 | Semi standard non polar | 33892256 | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,1TBDMS,isomer #1 | C=C(C)C(O)CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(OC)C=C1O2 | 3652.1 | Semi standard non polar | 33892256 | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,1TBDMS,isomer #2 | C=C(C)C(CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O)C(CC=C(C)C)=C(OC)C=C1O2)O[Si](C)(C)C(C)(C)C | 3699.5 | Semi standard non polar | 33892256 | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone,2TBDMS,isomer #1 | C=C(C)C(CC1=C(OC)C(OC)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(OC)C=C1O2)O[Si](C)(C)C(C)(C)C | 3806.9 | 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 - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2023900000-4872f7996563169b687c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone GC-MS (2 TMS) - 70eV, Positive | splash10-053r-4100290000-9044e6ad8f908ccf408e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 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-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 10V, Positive-QTOF | splash10-052r-1002900000-b5b18f5c37397f13ad1a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 20V, Positive-QTOF | splash10-00yr-9008400000-93ede99ab216106932f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 40V, Positive-QTOF | splash10-01b9-7109100000-915c01eda44cadb9a904 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 10V, Negative-QTOF | splash10-0udi-1001900000-9ecd0db7585e1f878a82 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 20V, Negative-QTOF | splash10-0uy0-3007900000-5f908d3a7a9e64f3fc02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 40V, Negative-QTOF | splash10-0gbi-6319200000-9d4d1c1cd235e7a3b3cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 10V, Negative-QTOF | splash10-0udi-0000900000-27ef351b0ecb0ebbfa01 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 20V, Negative-QTOF | splash10-0gc0-0009200000-be838dcbccde8c94291b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 40V, Negative-QTOF | splash10-0uxr-1029100000-1dc514acdcf18e06c568 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 10V, Positive-QTOF | splash10-0a4i-0004900000-58cacc1ee00f5849d27a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 20V, Positive-QTOF | splash10-003r-0009100000-fbac18048579a4cb0d97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 40V, Positive-QTOF | splash10-00or-0009000000-921748ea24f908a65ce4 | 2021-09-24 | Wishart Lab | View Spectrum |
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