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 11:12:03 UTC |
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Update Date | 2021-09-24 11:12:03 UTC |
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HMDB ID | HMDB0304623 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Morusignin J |
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Description | 6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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 6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one. |
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Structure | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(C(O)=CC=C3O)C(=O)C2=C1O InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H22O6 |
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Average Molecular Weight | 394.423 |
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Monoisotopic Molecular Weight | 394.141638428 |
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IUPAC Name | 6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one |
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Traditional Name | 6,9,11-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-1,5-dioxatetraphen-10-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC3=C(C(O)=CC=C3O)C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3 |
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InChI Key | UTJUCKQNRWMQHF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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 | 2-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 2-prenylated xanthone
- Pyranoxanthone
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Polyol
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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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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 - Morusignin J 10V, Positive-QTOF | splash10-0002-1009000000-06d4f35b7b7a014bfdc9 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 20V, Positive-QTOF | splash10-05ts-5009000000-a292b266c7ace7f10663 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 40V, Positive-QTOF | splash10-0aor-9063000000-2f1abf3e879b3a3856da | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 10V, Negative-QTOF | splash10-0006-0009000000-b921f33bbbe18025a51f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 20V, Negative-QTOF | splash10-0006-0009000000-d74c7593a4de79811a88 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 40V, Negative-QTOF | splash10-0pb9-1987000000-9966ae7b5a2a823653d9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 10V, Positive-QTOF | splash10-000b-0009000000-13734750c4c6b50192f5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 20V, Positive-QTOF | splash10-000i-0009000000-a8539068bf4b46387d67 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 40V, Positive-QTOF | splash10-0a4j-1059000000-493382e6fdfb6a23e233 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 10V, Negative-QTOF | splash10-0006-0009000000-4828dc3b99bebdd36d06 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 20V, Negative-QTOF | splash10-052f-0009000000-26f3507570ec22fa6e38 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Morusignin J 40V, Negative-QTOF | splash10-0a4i-1229000000-6eab04df074ab3c7b8d9 | 2021-10-21 | Wishart Lab | View Spectrum |
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