Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 06:48:46 UTC |
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Update Date | 2021-09-26 23:01:02 UTC |
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HMDB ID | HMDB0249899 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Chelidonic acid |
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Description | Chelidonic acid, also known as chelidonate, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Chelidonic acid has been detected, but not quantified in, corns (Zea mays). This could make chelidonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chelidonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chelidonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chelidonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)C1=CC(=O)C=C(O1)C(O)=O InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) |
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Synonyms | Value | Source |
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4-oxo-4H-Pyran-2,6-dicarboxylic acid | Kegg | 4-oxo-4H-Pyran-2,6-dicarboxylate | Generator | Chelidonate | Generator |
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Chemical Formula | C7H4O6 |
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Average Molecular Weight | 184.1031 |
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Monoisotopic Molecular Weight | 184.00078786 |
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IUPAC Name | 4-oxo-4H-pyran-2,6-dicarboxylic acid |
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Traditional Name | compound XI* |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC(=O)C=C(O1)C(O)=O |
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InChI Identifier | InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) |
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InChI Key | PBAYDYUZOSNJGU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Pyranone
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Cyclic ketone
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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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 - Chelidonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-02al-4900000000-2fb3afe81e2290abdecd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chelidonic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chelidonic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chelidonic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chelidonic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chelidonic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Chelidonic acid 6V, Positive-QTOF | splash10-000i-1900000000-99b4fae7cc0e11a087d5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 10V, Positive-QTOF | splash10-000i-0900000000-0afb044917921ef2708a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 20V, Positive-QTOF | splash10-000i-0900000000-9bf03df62198cf440a46 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 40V, Positive-QTOF | splash10-014i-9500000000-a128a8a867e93a955371 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 10V, Negative-QTOF | splash10-001i-0900000000-15824dfe3be4600ac108 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 20V, Negative-QTOF | splash10-001r-1900000000-cdb83d679a71dc9c2130 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 40V, Negative-QTOF | splash10-014i-9200000000-1e2914866459d4eb137d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 10V, Positive-QTOF | splash10-007d-1900000000-2f0f99461ebacd413829 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 20V, Positive-QTOF | splash10-00y3-1900000000-9730ae1fb5cb83b7a207 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 40V, Positive-QTOF | splash10-00di-9800000000-a8242c12a2c2d8d1c8de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 10V, Negative-QTOF | splash10-000b-9600000000-0ace7fdea6750644a114 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 20V, Negative-QTOF | splash10-0002-9100000000-55a71fcaf613d44312b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chelidonic acid 40V, Negative-QTOF | splash10-014j-9000000000-81b80004a45c80a6fc5e | 2021-10-12 | Wishart Lab | View Spectrum |
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