| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:52 UTC |
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| Update date | 2019-11-26 02:59:23 UTC |
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| Primary ID | FDB003577 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Calcium oxalate |
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| Description | Calcium oxalate, also known as calcium oxalate monohydrate or calcium oxalic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Calcium oxalate is soluble (in water) and a moderately acidic compound (based on its pKa). Calcium oxalate can be found in a number of food items such as taro, ginkgo nuts, caraway, and sweet potato, which makes calcium oxalate a potential biomarker for the consumption of these food products. Calcium oxalate (in archaic terminology, oxalate of lime) is a calcium salt of oxalate with the chemical formula CaC2O4(H2O)x, where x can vary. All forms are colorless or white. The monohydrate occurs naturally as the mineral whewellite, forming envelope-shaped crystals, known in plants as raphides. The rarer dihydrate (mineral: weddellite) and trihydrate (mineral: caoxite) are also recognized. Calcium oxalates are as major constituent of human kidney stones, calcium oxalate is also found in beerstone, a scale that forms on containers used in breweries . |
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| CAS Number | 563-72-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Calcium oxalic acid | Generator | | Calcium oxalate (1:1) | MeSH | | Calcium oxalate dihydrate | MeSH | | Calcium oxalate dihydrate (1:1) | MeSH | | Calcium oxalate monohydrate | MeSH | | Calcium oxalate monohydrate (1:1) | MeSH | | Calcium oxalate trihydrate | MeSH | | Dihydrate, calcium oxalate | MeSH | | Monohydrate, calcium oxalate | MeSH | | Oxalate, calcium | MeSH | | Trihydrate, calcium oxalate | MeSH |
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| Predicted Properties | |
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| Chemical Formula | C2CaO4 |
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| IUPAC name | calcium oxalate |
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| InChI Identifier | InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 |
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| InChI Key | QXDMQSPYEZFLGF-UHFFFAOYSA-L |
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| Isomeric SMILES | [Ca++].[O-]C(=O)C([O-])=O |
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| Average Molecular Weight | 128.096 |
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| Monoisotopic Molecular Weight | 127.9422494 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Dicarboxylic acids and derivatives |
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| Direct Parent | Dicarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Dicarboxylic acid or derivatives
- Carboxylic acid salt
- Organic calcium salt
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 |
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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 | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-0857d3cc87901a8874d9 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-0857d3cc87901a8874d9 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0900000000-0857d3cc87901a8874d9 | 2019-02-22 | 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 | CALCIUM-OXALATE |
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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 | | Descriptor | ID | Definition | Reference |
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| Emetic | | An agent that induces vomiting, playing a biological role in expelling toxins from the body. Therapeutically, it is used to treat poisoning, overdose, or gastrointestinal obstruction. Key medical uses include managing drug toxicity and aiding in stomach pumping procedures. | DUKE | | Inflammatory | | An agent that triggers inflammation, a biological response to injury or infection. It plays a role in immune response, but excessive inflammation can be harmful. Therapeutically, inflammatory agents are used in vaccine development and cancer treatment to stimulate immune response. Key medical uses include immunotherapy and vaccination, where controlled inflammation enhances immune response to fight diseases. | DUKE | | Laxative | 50503 | An agent that stimulates bowel movements, relieving constipation by softening stool or increasing intestinal motility. Therapeutically, laxatives are used to treat constipation, prepare the bowel for medical procedures, and manage certain medical conditions, such as irritable bowel syndrome. | DUKE | | Lithogenic | | An agent that promotes the formation of calculi (kidney stones), playing a role in certain biological processes. Therapeutically, it has limited applications, but is used in research to study kidney stone formation. Medically, understanding lithogenic factors is crucial in preventing and managing kidney stone disease, allowing for targeted interventions to reduce stone formation and recurrence. | DUKE |
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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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