Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:02:29 UTC |
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Update Date | 2022-03-07 02:53:40 UTC |
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HMDB ID | HMDB0033326 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | BR-Xanthone B |
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Description | BR-Xanthone B 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. BR-Xanthone B has been detected, but not quantified in, fruits and purple mangosteens (Garcinia mangostana). This could make BR-xanthone b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on BR-Xanthone B. |
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Structure | COC1=C2C(=O)C3=C(OC2=C(O)C=C1O)C(O)=CC=C3 InChI=1S/C14H10O6/c1-19-13-8(16)5-9(17)14-10(13)11(18)6-3-2-4-7(15)12(6)20-14/h2-5,15-17H,1H3 |
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Synonyms | Value | Source |
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2,4,5-Trihydroxy-1-methoxyxanthone | HMDB | 4-(2-((2,2,2-Trifluoroethyl)amino)ethyl)-1,2-benzenediol | HMDB |
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Chemical Formula | C14H10O6 |
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Average Molecular Weight | 274.2256 |
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Monoisotopic Molecular Weight | 274.047738052 |
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IUPAC Name | 2,4,5-trihydroxy-1-methoxy-9H-xanthen-9-one |
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Traditional Name | 2,4,5-trihydroxy-1-methoxyxanthen-9-one |
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CAS Registry Number | 115713-07-0 |
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SMILES | COC1=C2C(=O)C3=C(OC2=C(O)C=C1O)C(O)=CC=C3 |
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InChI Identifier | InChI=1S/C14H10O6/c1-19-13-8(16)5-9(17)14-10(13)11(18)6-3-2-4-7(15)12(6)20-14/h2-5,15-17H,1H3 |
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InChI Key | POWRXIZFZXGLOK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Polyol
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 308 - 310 °C | 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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BR-Xanthone B,1TMS,isomer #1 | COC1=C(O)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 2870.6 | Semi standard non polar | 33892256 | BR-Xanthone B,1TMS,isomer #2 | COC1=C(O[Si](C)(C)C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 2844.1 | Semi standard non polar | 33892256 | BR-Xanthone B,1TMS,isomer #3 | COC1=C(O)C=C(O)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C)=C1O2 | 2851.0 | Semi standard non polar | 33892256 | BR-Xanthone B,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 2809.5 | Semi standard non polar | 33892256 | BR-Xanthone B,2TMS,isomer #2 | COC1=C(O)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C)=C1O2 | 2884.7 | Semi standard non polar | 33892256 | BR-Xanthone B,2TMS,isomer #3 | COC1=C(O[Si](C)(C)C)C=C(O)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C)=C1O2 | 2806.5 | Semi standard non polar | 33892256 | BR-Xanthone B,3TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C)=C1O2 | 2840.4 | Semi standard non polar | 33892256 | BR-Xanthone B,1TBDMS,isomer #1 | COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 3115.5 | Semi standard non polar | 33892256 | BR-Xanthone B,1TBDMS,isomer #2 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 3080.4 | Semi standard non polar | 33892256 | BR-Xanthone B,1TBDMS,isomer #3 | COC1=C(O)C=C(O)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O2 | 3097.6 | Semi standard non polar | 33892256 | BR-Xanthone B,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC(O)=C1O2 | 3311.5 | Semi standard non polar | 33892256 | BR-Xanthone B,2TBDMS,isomer #2 | COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O2 | 3379.1 | Semi standard non polar | 33892256 | BR-Xanthone B,2TBDMS,isomer #3 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O2 | 3295.5 | Semi standard non polar | 33892256 | BR-Xanthone B,3TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1O2 | 3517.6 | 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 - BR-Xanthone B GC-MS (Non-derivatized) - 70eV, Positive | splash10-059t-0490000000-73487b9f13e40cfd27d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BR-Xanthone B GC-MS (3 TMS) - 70eV, Positive | splash10-016r-3501900000-fb5738cc950b94c192e9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BR-Xanthone B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BR-Xanthone B 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 - BR-Xanthone B 10V, Positive-QTOF | splash10-004i-0090000000-5758c67b4a76bdca355f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 20V, Positive-QTOF | splash10-004i-0090000000-7589231876e40e1ba0ca | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 40V, Positive-QTOF | splash10-0a5i-1290000000-9a9ddccd6c9fee5daf8c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 10V, Negative-QTOF | splash10-00di-0090000000-6785d4fd1c3d7e8d83b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 20V, Negative-QTOF | splash10-00di-0090000000-ee7e4443b85e81dcaf46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 40V, Negative-QTOF | splash10-0a4i-1190000000-1e5fc389f39a5f14d10e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 10V, Positive-QTOF | splash10-004i-0090000000-889d6786b5fde891f4cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 20V, Positive-QTOF | splash10-004i-0090000000-889d6786b5fde891f4cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 40V, Positive-QTOF | splash10-0pba-1980000000-cf56f2015e12d824498c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 10V, Negative-QTOF | splash10-00di-0090000000-52b97824b3baf812bc0a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 20V, Negative-QTOF | splash10-00di-0090000000-cef470226b11e206da24 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BR-Xanthone B 40V, Negative-QTOF | splash10-03dl-5940000000-8b6bd49d676246288116 | 2021-09-23 | Wishart Lab | View Spectrum |
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