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 03:45:51 UTC |
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Update Date | 2021-09-24 03:45:52 UTC |
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HMDB ID | HMDB0303676 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Brevifolincarboxylic acid |
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Description | Brevifolincarboxylic acid belongs to isocoumarins and derivatives class of compounds. Those are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Brevifolincarboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Brevifolincarboxylic acid can be found in pomegranate, which makes brevifolincarboxylic acid a potential biomarker for the consumption of this food product. |
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Structure | OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) |
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Synonyms | Value | Source |
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7,8,9-Trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate | Generator | Brevifolincarboxylate | Generator |
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Chemical Formula | C13H8O8 |
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Average Molecular Weight | 292.1978 |
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Monoisotopic Molecular Weight | 292.021917232 |
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IUPAC Name | 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid |
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Traditional Name | 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 |
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InChI Identifier | InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) |
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InChI Key | JFJWMFPFMLRLMI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isocoumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Isocoumarins and derivatives |
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Alternative Parents | |
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Substituents | - Isocoumarin
- Benzopyran
- 2-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Ketone
- Lactone
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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 | 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 - Brevifolincarboxylic acid 10V, Positive-QTOF | splash10-0006-0090000000-cd6aa32eaf9d781d35d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 20V, Positive-QTOF | splash10-002b-0090000000-4cde1c4215e89f9a8498 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 40V, Positive-QTOF | splash10-00ns-0490000000-6174a5c8838ac2ebf1ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 10V, Negative-QTOF | splash10-0007-0090000000-f21cea4ae3fdd3aef342 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 20V, Negative-QTOF | splash10-0005-0090000000-d65709c1294d2858e81b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 40V, Negative-QTOF | splash10-0v4i-9780000000-9936ba5327bf9afed16b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 10V, Positive-QTOF | splash10-002f-0090000000-3cd18dc695d7c34ba306 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 20V, Positive-QTOF | splash10-002g-0090000000-3025667ae85facff20d4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 40V, Positive-QTOF | splash10-00kb-0290000000-b500d211f8e61fd40bc9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 10V, Negative-QTOF | splash10-0002-0090000000-7c929db8e418c0ef1780 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 20V, Negative-QTOF | splash10-0002-0090000000-8e37fba5799256353f59 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Brevifolincarboxylic acid 40V, Negative-QTOF | splash10-06y9-0960000000-dad569be1c17f3e250fb | 2021-10-21 | Wishart Lab | View Spectrum |
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