Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:36 UTC |
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Update date | 2019-11-26 03:04:51 UTC |
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Primary ID | FDB011355 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | BR-Xanthone A |
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Description | BR-Xanthone A belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. BR-Xanthone A has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make BR-xanthone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on BR-Xanthone A. |
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CAS Number | 112649-48-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C23H24O6 |
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IUPAC name | 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),3,9,11,15,21-hexaen-2-one |
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InChI Identifier | InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3 |
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InChI Key | QFURCBFEIGTKCW-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1 |
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Average Molecular Weight | 396.4331 |
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Monoisotopic Molecular Weight | 396.1572885 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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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 | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- 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 | BR-Xanthone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-0189000000-d56d44a06b990fd2a292 | Spectrum | Predicted GC-MS | BR-Xanthone A, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-1092240000-bb588d251d643014323b | Spectrum | Predicted GC-MS | BR-Xanthone A, 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 | splash10-0005-0009000000-18ffab32ce95f2fe2026 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-0049000000-19db96e83bcf8714fe91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01b9-5297000000-fa3e9bf37aa740da50fb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-81ee17ceb419322143cf | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-0019000000-021e7cd4490d3547e080 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aou-1296000000-783f72f7e7b1ceec0010 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-a929cac834871923dca9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-d5d37cf4fcfa522903f2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004u-0329000000-f65608090730dba24545 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-54b093a28e4d3fcb46ad | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-b2a71a8c986406d991e7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1129000000-a0f4d0abe7fb17f05c39 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 23339342 |
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ChEMBL ID | CHEMBL517938 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 13964005 |
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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 | HMDB33328 |
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CRC / DFC (Dictionary of Food Compounds) ID | CLT13-P:GNF27-K |
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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 | C00034808 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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