| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:20 UTC |
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| Update date | 2018-05-28 23:20:36 UTC |
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| Primary ID | FDB008943 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Ammonium citrate, dibasic |
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| Description | Ammonium citrate, dibasic, also known as ammonium hydrogen citrate or citric acid diammonium salt, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Ammonium citrate, dibasic is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 3012-65-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt | ChEBI | | Ammonium citrate dibasic | ChEBI | | Ammonium hydrogen citrate | ChEBI | | Ammonium monohydrogen citrate | ChEBI | | Ammonium monohydrogencitrate | ChEBI | | Citric acid diammonium salt | ChEBI | | Diammonium hydrogen citrate | ChEBI | | Dibasic ammonium citrate | ChEBI | | Microstop | ChEBI | | 2-Hydroxy-1,2,3-propanetricarboxylate, diammonium salt | Generator | | Ammonium citric acid dibasic | Generator | | Ammonium hydrogen citric acid | Generator | | Ammonium monohydrogen citric acid | Generator | | Ammonium monohydrogencitric acid | Generator | | Citrate diammonium salt | Generator | | Diammonium hydrogen citric acid | Generator | | Dibasic ammonium citric acid | Generator | | Ammonium citric acid, dibasic | Generator | | Ammonium citrate, dibasic | ChEBI | | Diammonium 3-carboxy-3-hydroxypentanedioic acid | Generator | | DA-H-C CPD | MeSH | | Ammonium citrate, dibasic, acs | biospider |
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| Predicted Properties | |
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| Chemical Formula | C6H14N2O7 |
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| IUPAC name | diammonium 3-carboxy-3-hydroxypentanedioate |
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| InChI Identifier | InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3 |
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| InChI Key | YXVFQADLFFNVDS-UHFFFAOYSA-N |
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| Isomeric SMILES | [NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O |
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| Average Molecular Weight | 226.1846 |
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| Monoisotopic Molecular Weight | 226.080100812 |
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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 nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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| Disposition | Source: Biological location: |
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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 | 500 mg/mL | MERCK INDEX (1996) |
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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 | Ammonium citrate, dibasic, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-4690000000-dd2364264def4936eb44 | Spectrum |
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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-0090000000-3566c06a35f4abf7aae5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-3566c06a35f4abf7aae5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-3566c06a35f4abf7aae5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-58d0ef05e1dd57e1c480 | 2016-08-03 | 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 | 13710713 |
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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 | HMDB32172 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | 176 |
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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 | 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 | 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 | 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 | |
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