Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:32 UTC |
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Update date | 2019-11-26 03:20:03 UTC |
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Primary ID | FDB021207 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone |
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Description | 1,8-Dihydroxy-3,5-dimethoxy-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. 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone has been detected, but not quantified in, fruits. This could make 1,8-dihydroxy-3,5-dimethoxy-2-prenylxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone. |
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CAS Number | 132031-40-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H20O6 |
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IUPAC name | 1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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InChI Identifier | InChI=1S/C20H20O6/c1-10(2)5-6-11-14(25-4)9-15-17(18(11)22)19(23)16-12(21)7-8-13(24-3)20(16)26-15/h5,7-9,21-22H,6H2,1-4H3 |
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InChI Key | GRYVOCRJTSCVJS-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2 |
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Average Molecular Weight | 356.3692 |
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Monoisotopic Molecular Weight | 356.125988372 |
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Classification |
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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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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 | 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004l-1029000000-b7c2496456f27eb60304 | Spectrum | Predicted GC-MS | 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002r-4041900000-2dd90e032128345cb0d2 | Spectrum | Predicted GC-MS | 1,8-Dihydroxy-3,5-dimethoxy-2-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 | splash10-0a4i-0009000000-6a3eb408174b5102eccf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-6019000000-9341348c54229d905681 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0690-9332000000-868ebac6ab0b4ee0e9b0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-2931648c0560f63a6ac2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0019000000-139017faea8bc4794111 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ap0-2795000000-36210134160cb6f5fae5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-0009000000-3beffb41b3cfd233d736 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0019000000-5ef77979d944d18e179a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-0291000000-41e7e616b50594f71c50 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-0a6526e745d11b23421e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-48e7c9dd6333308d504e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-1379000000-bfc2eaa46965c99ed1a5 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777549 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB41290 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHG46-P:NND40-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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