| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:40 UTC |
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| Update date | 2015-07-20 22:58:22 UTC |
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| Primary ID | FDB013368 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Calcium citrate |
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| Description | tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid) belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid). |
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| CAS Number | 813-94-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate) | Generator | | Calcium citric acid | Generator | | Acicontral | biospider | | Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2) | biospider | | Calcium citrate | db_source | | Calcium citrate [usan] | biospider | | Calcium citrate, tribasic | biospider | | Citracal | db_source | | Citric acid, calcium salt (2:3) | biospider | | Citrical | biospider | | E333 | db_source | | Tribasic calcium citrate | biospider | | Tricalcium citrate | biospider | | Tricalcium dicitrate | biospider | | Tricalcium dicitrate tetrahydrate | biospider |
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| Predicted Properties | |
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| Chemical Formula | C12H16Ca3O14 |
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| IUPAC name | tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid) |
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| InChI Identifier | InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2 |
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| InChI Key | FNAQSUUGMSOBHW-UHFFFAOYSA-N |
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| Isomeric SMILES | [Ca++].[Ca++].[Ca++].OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O |
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| Average Molecular Weight | 504.481 |
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| Monoisotopic Molecular Weight | 503.941778685 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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 | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic cation
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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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 | C 28.92%; H 2.02%; Ca 24.12%; O 44.94% | DFC |
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| Melting Point | 120 °C (loses water) | |
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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 | 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 | 13136 |
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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 | HJD14-D:HTO15-Z |
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| EAFUS ID | 455 |
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| Dr. Duke ID | Not Available |
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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 | rw1098071 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Calcium_citrate |
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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 | Not Available |
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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 | | Flavor | Citations |
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| odorless |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | |
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