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 17:37:08 UTC |
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Update Date | 2022-03-07 02:52:34 UTC |
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HMDB ID | HMDB0030495 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Artonol D |
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Description | Artonol D 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. Thus, artonol D is considered to be a flavonoid lipid molecule. Artonol D is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, artonol D has been detected, but not quantified in, breadfruits and fruits. This could make artonol D a potential biomarker for the consumption of these foods. |
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Structure | CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3 |
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Synonyms | Value | Source |
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6-Hydroxy-3,3,12,12-tetramethyl-9-(1-methylethenyl)-3H,7H,8H-[1]benzopyrano[7,6-c]pyrano[3,2-H]xanthene-7,10,15(9H,12H)-trione | HMDB |
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Chemical Formula | C30H26O7 |
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Average Molecular Weight | 498.5232 |
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Monoisotopic Molecular Weight | 498.167853186 |
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IUPAC Name | 17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione |
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Traditional Name | 17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione |
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CAS Registry Number | 186824-60-2 |
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SMILES | CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O |
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InChI Identifier | InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3 |
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InChI Key | BPBNMDXSLVPNFT-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 | Not Available |
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Substituents | Not Available |
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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 | Not Available |
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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 | 130 °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 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 - Artonol D GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qd-4128900000-b672ccd77e0591b353da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artonol D GC-MS (1 TMS) - 70eV, Positive | splash10-052f-5021790000-45c14d310e7dff4543f6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artonol D 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 - Artonol D 10V, Positive-QTOF | splash10-0002-0000900000-9265c8e2a3586fb0d9a0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 20V, Positive-QTOF | splash10-0532-1000900000-db372d194b7fdfefc382 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 40V, Positive-QTOF | splash10-014l-5001900000-a0868018459e7052c0b6 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 10V, Negative-QTOF | splash10-0002-0000900000-42d331ed5b623315b859 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 20V, Negative-QTOF | splash10-0002-0000900000-2e5b734c31cd218f389c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 40V, Negative-QTOF | splash10-01xt-1007900000-d4f6880feb496c3b8714 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 10V, Positive-QTOF | splash10-0002-0000900000-49ba009c78e41d6913a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 20V, Positive-QTOF | splash10-0002-0000900000-2c1220ede40197c9ef50 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 40V, Positive-QTOF | splash10-0a5c-1001900000-6a73c29a1a20c1e15624 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 10V, Negative-QTOF | splash10-0002-0000900000-81a00e8e9b17a468c82c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 20V, Negative-QTOF | splash10-052b-0000900000-b660e68c85ce0e71cab3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artonol D 40V, Negative-QTOF | splash10-0pb9-0000900000-1b98e0f6f8dd6597f9f4 | 2021-09-22 | Wishart Lab | View Spectrum |
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