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 19:52:03 UTC |
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Update Date | 2022-03-07 02:54:17 UTC |
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HMDB ID | HMDB0034936 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dulxanthone H |
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Description | Dulxanthone H 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. Dulxanthone H has been detected, but not quantified in, fruits. This could make dulxanthone H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone H. |
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Structure | COC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC InChI=1S/C22H22O8/c1-22(2)8-7-10-16(26-4)14-15(24)13-11(23)9-12(25-3)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O8 |
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Average Molecular Weight | 414.4053 |
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Monoisotopic Molecular Weight | 414.13146768 |
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IUPAC Name | 7-hydroxy-5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one |
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Traditional Name | 7-hydroxy-5,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one |
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CAS Registry Number | 263249-36-1 |
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SMILES | COC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC |
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InChI Identifier | InChI=1S/C22H22O8/c1-22(2)8-7-10-16(26-4)14-15(24)13-11(23)9-12(25-3)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3 |
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InChI Key | ZDTZJKWWYCZWNK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Vinylogous acid
- 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 | 195.9 - 196.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.012 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 IndicesUnderivatizedDerivatized |
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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 - Dulxanthone H GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-0319100000-1e073663a488b46fcca0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone H GC-MS (1 TMS) - 70eV, Positive | splash10-00di-1020900000-6d1d1db8ee7a268c7cb6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone H 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 - Dulxanthone H 10V, Positive-QTOF | splash10-014i-0000900000-8783328ffb71dc3a1f23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 20V, Positive-QTOF | splash10-014i-0005900000-bec91d9da96e621a3458 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 40V, Positive-QTOF | splash10-066r-2009000000-695872d3e994321ac042 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 10V, Negative-QTOF | splash10-03di-0000900000-b80f7bbcb06f1ea84691 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 20V, Negative-QTOF | splash10-03di-0005900000-b8f409957ffd7e6c203a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 40V, Negative-QTOF | splash10-066r-0009000000-2cbb2f0cd3954d7fcf08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 10V, Negative-QTOF | splash10-03di-0000900000-d922f1a2e2b71bb5cdce | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 20V, Negative-QTOF | splash10-03di-0001900000-7a07010ca00953273feb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 40V, Negative-QTOF | splash10-01c3-0009000000-ce12c1467c4842398b17 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 10V, Positive-QTOF | splash10-014i-0000900000-75a47bd9cca39a5bd6c5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 20V, Positive-QTOF | splash10-014i-0000900000-b1e4247e2f5c1834ee43 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone H 40V, Positive-QTOF | splash10-00kb-0109000000-60d1b09dc39b88aecf81 | 2021-09-24 | Wishart Lab | View Spectrum |
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