| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:43 UTC |
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| Update date | 2019-11-26 03:01:44 UTC |
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| Primary ID | FDB007656 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Chelidonic acid |
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| Description | Chelidonic acid, also known as 4-oxo-4h-pyran-2,6-dicarboxylic acid or chelidonate, belongs to pyranones and derivatives class of compounds. Those are compounds containing a pyran ring which bears a ketone. Chelidonic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Chelidonic acid can be found in corn, which makes chelidonic acid a potential biomarker for the consumption of this food product. Chelidonic acid is a heterocyclic organic acid with a pyran skeleton . |
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| CAS Number | 99-32-1 |
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| Structure | |
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| Synonyms | | Synonym | 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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| Predicted Properties | |
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| Chemical Formula | C7H4O6 |
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| IUPAC name | 4-oxo-4H-pyran-2,6-dicarboxylic acid |
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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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| Isomeric SMILES | OC(=O)C1=CC(=O)C=C(O1)C(O)=O |
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| Average Molecular Weight | 184.1031 |
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| Monoisotopic Molecular Weight | 184.00078786 |
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| Classification |
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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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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Chelidonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02al-4900000000-2fb3afe81e2290abdecd | Spectrum | | Predicted GC-MS | Chelidonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Chelidonic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Chelidonic acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Chelidonic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Chelidonic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-000i-1900000000-99b4fae7cc0e11a087d5 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-0afb044917921ef2708a | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-9bf03df62198cf440a46 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9500000000-a128a8a867e93a955371 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-15824dfe3be4600ac108 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-1900000000-cdb83d679a71dc9c2130 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9200000000-1e2914866459d4eb137d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-007d-1900000000-2f0f99461ebacd413829 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00y3-1900000000-9730ae1fb5cb83b7a207 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9800000000-a8242c12a2c2d8d1c8de | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-9600000000-0ace7fdea6750644a114 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-55a71fcaf613d44312b5 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-9000000000-81b80004a45c80a6fc5e | 2021-10-12 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | CHELIDONIC-ACID |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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