Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 11:07:35 UTC |
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Update Date | 2021-09-24 11:07:35 UTC |
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HMDB ID | HMDB0304613 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tovophyllin A |
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Description | 6,8,12-trihydroxy-2,2-dimethyl-7,11-bis(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 6,8,12-trihydroxy-2,2-dimethyl-7,11-bis(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one. |
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Structure | CC(C)=CCC1=C(O)C2=C(OC3=C(CC=C(C)C)C(O)=C4OC(C)(C)C=CC4=C3C2=O)C=C1O InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H30O6 |
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Average Molecular Weight | 462.542 |
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Monoisotopic Molecular Weight | 462.204238686 |
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IUPAC Name | 6,8,12-trihydroxy-2,2-dimethyl-7,11-bis(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one |
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Traditional Name | tovophylline A |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(O)C2=C(OC3=C(CC=C(C)C)C(O)=C4OC(C)(C)C=CC4=C3C2=O)C=C1O |
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InChI Identifier | InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3 |
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InChI Key | ADFJMFQSYNRLEH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
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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 | 4-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 2-prenylated xanthone
- 4-prenylated xanthone
- Pyranoxanthone
- 2,2-dimethyl-1-benzopyran
- Chromone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Polyol
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 10V, Positive-QTOF | splash10-03di-1000900000-672b533d2e6105dff0db | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 20V, Positive-QTOF | splash10-0a4i-6004900000-c59c0d4e9dda50a140c8 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 40V, Positive-QTOF | splash10-0aor-9004200000-709ed659c23fdbc5baed | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 10V, Negative-QTOF | splash10-03di-0000900000-66f44d1125a5e9384a4c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 20V, Negative-QTOF | splash10-03di-0003900000-0891b2b269d1cb48b18d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 40V, Negative-QTOF | splash10-0a6r-2329500000-d1051a2a31e114a12587 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 10V, Positive-QTOF | splash10-0bt9-0002900000-383a9f289bf9dd392fa8 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 20V, Positive-QTOF | splash10-114j-0009700000-3796ebcbc0d64e1c7dc7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 40V, Positive-QTOF | splash10-000b-0009100000-6db877172b6edb6c8ec2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 10V, Negative-QTOF | splash10-03di-0000900000-58e26f8f0b80f4864bc6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 20V, Negative-QTOF | splash10-03di-0000900000-84dcacd35f2cd0bb851a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tovophyllin A 40V, Negative-QTOF | splash10-090u-1314900000-213a600871828a2f2fb1 | 2021-10-21 | Wishart Lab | View Spectrum |
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