Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:27 UTC |
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Update date | 2019-11-26 03:17:39 UTC |
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Primary ID | FDB019582 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C26H30O7 |
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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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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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Isomeric 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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Average Molecular Weight | 454.5122 |
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Monoisotopic Molecular Weight | 454.199153314 |
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Classification |
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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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-2023900000-4872f7996563169b687c | Spectrum | Predicted GC-MS | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-4100290000-9044e6ad8f908ccf408e | Spectrum | Predicted GC-MS | 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-1002900000-b5b18f5c37397f13ad1a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00yr-9008400000-93ede99ab216106932f3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01b9-7109100000-915c01eda44cadb9a904 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1001900000-9ecd0db7585e1f878a82 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uy0-3007900000-5f908d3a7a9e64f3fc02 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gbi-6319200000-9d4d1c1cd235e7a3b3cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-27ef351b0ecb0ebbfa01 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gc0-0009200000-be838dcbccde8c94291b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-1029100000-1dc514acdcf18e06c568 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0004900000-58cacc1ee00f5849d27a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003r-0009100000-fbac18048579a4cb0d97 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-0009000000-921748ea24f908a65ce4 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 20476963 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 20978310 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB39920 |
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CRC / DFC (Dictionary of Food Compounds) ID | JRX53-K:MCJ19-S |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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