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 17:38:12 UTC |
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Update Date | 2022-03-07 02:52:38 UTC |
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HMDB ID | HMDB0030655 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Calabaxanthone |
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Description | Calabaxanthone belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 Calabaxanthone. |
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Structure | COC1=C(CC=C(C)C)C2=C(OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C2=O)C=C1 InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3 |
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Synonyms | Value | Source |
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5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one, 9ci | HMDB |
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Chemical Formula | C24H24O5 |
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Average Molecular Weight | 392.4444 |
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Monoisotopic Molecular Weight | 392.162373878 |
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IUPAC Name | 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one |
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Traditional Name | 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-1,11-dioxatetracen-6-one |
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CAS Registry Number | 39011-96-6 |
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SMILES | COC1=C(CC=C(C)C)C2=C(OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C2=O)C=C1 |
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InChI Identifier | InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3 |
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InChI Key | PLKQPRRVFTZBAE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 | 8-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 8-prenylated xanthone
- Pyranoxanthone
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- 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 | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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 - Calabaxanthone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1139000000-64261dd98cdc627b930e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Calabaxanthone GC-MS (1 TMS) - 70eV, Positive | splash10-0002-3332900000-7f43da1e4214f57d9082 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Calabaxanthone 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 - Calabaxanthone 10V, Positive-QTOF | splash10-0006-0009000000-eea98e514da5c455538a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 20V, Positive-QTOF | splash10-00ku-1009000000-95ed988baafc8ee54c44 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 40V, Positive-QTOF | splash10-014i-6249000000-c1bd74f0ae7494441cec | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 10V, Negative-QTOF | splash10-0006-0009000000-ea96a589666eb4780310 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 20V, Negative-QTOF | splash10-0006-0009000000-8f7bb3608554d912eb0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 40V, Negative-QTOF | splash10-0a4i-1269000000-90a6120fb23fb1f1146c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 10V, Negative-QTOF | splash10-0006-0009000000-163f84c1fe290a9d7e8e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 20V, Negative-QTOF | splash10-0006-0009000000-19a1205ade170ac250cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 40V, Negative-QTOF | splash10-02dj-0339000000-cc67f9a59f81e2ed89a1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 10V, Positive-QTOF | splash10-000f-0009000000-f55271e03c88f845566c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 20V, Positive-QTOF | splash10-000i-0009000000-d2b5dd3eb152c43b7969 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calabaxanthone 40V, Positive-QTOF | splash10-0006-2039000000-ab06d55b4b2baa4ec276 | 2021-09-24 | Wishart Lab | View Spectrum |
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