Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:05:29 UTC |
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Update Date | 2022-03-07 02:56:37 UTC |
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HMDB ID | HMDB0040533 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Artomunoxanthentrione epoxide |
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Description | Artomunoxanthentrione epoxide 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. Artomunoxanthentrione epoxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, artomunoxanthentrione epoxide has been detected, but not quantified in, fruits. This could make artomunoxanthentrione epoxide a potential biomarker for the consumption of these foods. |
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Structure | COC1=CC(=O)C23OC4(C=C(C2C1=O)C(C)=C)C3OC1=C(C(O)=CC2=C1C=CC(C)(C)O2)C4=O InChI=1S/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H22O8 |
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Average Molecular Weight | 462.4481 |
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Monoisotopic Molecular Weight | 462.13146768 |
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IUPAC Name | 12-hydroxy-20-methoxy-8,8-dimethyl-17-(prop-1-en-2-yl)-3,9,23-trioxahexacyclo[13.7.1.0¹,¹⁸.0²,¹⁵.0⁴,¹³.0⁵,¹⁰]tricosa-4(13),5(10),6,11,16,20-hexaene-14,19,22-trione |
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Traditional Name | 12-hydroxy-20-methoxy-8,8-dimethyl-17-(prop-1-en-2-yl)-3,9,23-trioxahexacyclo[13.7.1.0¹,¹⁸.0²,¹⁵.0⁴,¹³.0⁵,¹⁰]tricosa-4(13),5(10),6,11,16,20-hexaene-14,19,22-trione |
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CAS Registry Number | 143522-33-2 |
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SMILES | COC1=CC(=O)C23OC4(C=C(C2C1=O)C(C)=C)C3OC1=C(C(O)=CC2=C1C=CC(C)(C)O2)C4=O |
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InChI Identifier | InChI=1S/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3 |
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InChI Key | NDLOJOBMSNOREU-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
- Naphthopyran
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Cyclohexenone
- Pyran
- Benzenoid
- Vinylogous ester
- Vinylogous acid
- Oxetane
- Ketone
- Oxacycle
- Ether
- Dialkyl ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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 | 248 - 251 °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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Artomunoxanthentrione epoxide,1TMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(=O)C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C)=C1C3=O | 3535.0 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,1TMS,isomer #2 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O)=C1C3=O | 3411.5 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,2TMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C)=C1C3=O | 3367.0 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,2TMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C)=C1C3=O | 3463.7 | Standard non polar | 33892256 | Artomunoxanthentrione epoxide,1TBDMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(=O)C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C1C3=O | 3763.8 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,1TBDMS,isomer #2 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O)=C1C3=O | 3644.2 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,2TBDMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C1C3=O | 3785.1 | Semi standard non polar | 33892256 | Artomunoxanthentrione epoxide,2TBDMS,isomer #1 | C=C(C)C1=CC23OC4(C(=O)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C14)C2OC1=C2C=CC(C)(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C1C3=O | 3858.1 | 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 - Artomunoxanthentrione epoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qd-7301900000-165ae9f61b9b20029be3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artomunoxanthentrione epoxide GC-MS (1 TMS) - 70eV, Positive | splash10-0aor-9330260000-21f600558731b5655e7d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artomunoxanthentrione epoxide 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 - Artomunoxanthentrione epoxide 10V, Positive-QTOF | splash10-03di-0000900000-135522ccc3af3d788697 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 20V, Positive-QTOF | splash10-0301-2061900000-16ccd0301666c1e7a6f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 40V, Positive-QTOF | splash10-016r-5940000000-8df62234e783b8adbbf5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 10V, Negative-QTOF | splash10-03di-0010900000-aff4b3d70741e2832fbb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 20V, Negative-QTOF | splash10-03di-1011900000-f2ea2049b93995a8bf8a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 40V, Negative-QTOF | splash10-0aru-6982000000-8a748a350724c38b44cf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 10V, Positive-QTOF | splash10-03di-0000900000-9208e3ee3180b8cb41df | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 20V, Positive-QTOF | splash10-03di-0000900000-4df73206b8b8faa7de44 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 40V, Positive-QTOF | splash10-03k9-1001900000-cbea8bae195f2e91da52 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 10V, Negative-QTOF | splash10-03di-0000900000-9a0269f6702280e74668 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 20V, Negative-QTOF | splash10-03di-0000900000-9e56d292e999e4a8eb14 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artomunoxanthentrione epoxide 40V, Negative-QTOF | splash10-014i-1012900000-0e2dbe2dc18ec4f37098 | 2021-09-25 | Wishart Lab | View Spectrum |
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