Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:47 UTC |
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Update date | 2019-11-26 03:18:26 UTC |
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Primary ID | FDB020080 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,4,5-Trihydroxy-3-prenylxanthone |
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Description | 1,4,5-Trihydroxy-3-prenylxanthone belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 1,4,5-Trihydroxy-3-prenylxanthone has been detected, but not quantified in, fruits. This could make 1,4,5-trihydroxy-3-prenylxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4,5-Trihydroxy-3-prenylxanthone. |
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CAS Number | 136364-72-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H16O5 |
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IUPAC name | 1,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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InChI Identifier | InChI=1S/C18H16O5/c1-9(2)6-7-10-8-13(20)14-16(22)11-4-3-5-12(19)17(11)23-18(14)15(10)21/h3-6,8,19-21H,7H2,1-2H3 |
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InChI Key | BRVVGOBMRRGKCK-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCC1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3 |
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Average Molecular Weight | 312.3166 |
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Monoisotopic Molecular Weight | 312.099773622 |
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Classification |
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Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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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 | Xanthones |
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Alternative Parents | |
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Substituents | - Xanthone
- Prenylbenzoquinol
- Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Polyol
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen 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 | 1,4,5-Trihydroxy-3-prenylxanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2090000000-3f35101f924661aa14df | Spectrum | Predicted GC-MS | 1,4,5-Trihydroxy-3-prenylxanthone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-2102690000-82249fc53bcf6ad7e02c | Spectrum | Predicted GC-MS | 1,4,5-Trihydroxy-3-prenylxanthone, 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 | splash10-03di-0049000000-0f1756f093e355cc07f1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5092000000-e532fb236bd1e4ee36e8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-9410000000-86c3d602b53bde7dbad9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-c755f8aff099223bf970 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0029000000-9b8e89d3f948b7c690c3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-3930000000-c3f993ef2daf77bbc2b7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0039000000-967c66db00050282103b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0091000000-5f9561b2f5d0c1aadd08 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056u-1190000000-81a1ac4e344bf5e2c9cb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-a968dea78994eb63447d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0049000000-461dcdcaa86ee90fccad | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08i0-1970000000-a0dadeae5cc5a360e974 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 23252000 |
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ChEMBL ID | CHEMBL188061 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 15127377 |
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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 | HMDB40354 |
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CRC / DFC (Dictionary of Food Compounds) ID | MKF22-Y:MKF22-Y |
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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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