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 21:44:38 UTC |
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Update Date | 2022-03-07 02:54:58 UTC |
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HMDB ID | HMDB0036586 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,3-Dimethoxyanthraquinone |
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Description | 1,3-Dimethoxyanthraquinone belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1,3-Dimethoxyanthraquinone has been detected, but not quantified in, several different foods, such as herbs and spices, red tea, black tea, teas (Camellia sinensis), and green tea. This could make 1,3-dimethoxyanthraquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3-Dimethoxyanthraquinone. |
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Structure | COC1=CC2=C(C(OC)=C1)C(=O)C1=CC=CC=C1C2=O InChI=1S/C16H12O4/c1-19-9-7-12-14(13(8-9)20-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H12O4 |
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Average Molecular Weight | 268.2641 |
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Monoisotopic Molecular Weight | 268.073558872 |
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IUPAC Name | 1,3-dimethoxy-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1,3-dimethoxyanthracene-9,10-dione |
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CAS Registry Number | 1989-42-0 |
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SMILES | COC1=CC2=C(C(OC)=C1)C(=O)C1=CC=CC=C1C2=O |
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InChI Identifier | InChI=1S/C16H12O4/c1-19-9-7-12-14(13(8-9)20-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3 |
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InChI Key | ILRJFVJXKPFIAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - Anthraquinone
- 9,10-anthraquinone
- Aryl ketone
- Anisole
- Alkyl aryl ether
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 154 - 155 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.47 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatized |
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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 - 1,3-Dimethoxyanthraquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03y3-0690000000-ed3cef34a3b3b76b4d7b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Dimethoxyanthraquinone 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 - 1,3-Dimethoxyanthraquinone 10V, Positive-QTOF | splash10-014i-0090000000-078e405d1bb2710413d7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 20V, Positive-QTOF | splash10-014i-0090000000-3987c03cb2dd65eda43e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 40V, Positive-QTOF | splash10-0ka9-5290000000-47bc90fd7782874bcc27 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 10V, Negative-QTOF | splash10-014i-0090000000-b68e39f540bba3e7985a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 20V, Negative-QTOF | splash10-014i-0090000000-4a219a3b225b1c5081b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 40V, Negative-QTOF | splash10-06ri-1190000000-84b1c6a3ebaf0b74e227 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 10V, Positive-QTOF | splash10-014i-0090000000-30b0502b3411ee2af0fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 20V, Positive-QTOF | splash10-014i-0090000000-30b0502b3411ee2af0fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 40V, Positive-QTOF | splash10-0cki-3950000000-da9b7d2f3a4ec5be54f2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 10V, Negative-QTOF | splash10-014i-0090000000-40ddcbafe3b3d6485788 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 20V, Negative-QTOF | splash10-014i-0090000000-40ddcbafe3b3d6485788 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethoxyanthraquinone 40V, Negative-QTOF | splash10-000i-0090000000-c3e0095e2330d6798b59 | 2021-09-24 | Wishart Lab | View Spectrum |
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