| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 20:57:43 UTC |
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| Update date | 2019-11-26 03:22:08 UTC |
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| Primary ID | FDB031076 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | oxalosuccinate |
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| Description | Oxalosuccinic acid, also known as oxalosuccinate or 1-oxopropane-1,2,3-tricarboxylate, belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. Oxalosuccinic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Oxalosuccinic acid can be found in a number of food items such as japanese chestnut, poppy, wax apple, and hyssop, which makes oxalosuccinic acid a potential biomarker for the consumption of these food products. Oxalosuccinic acid exists in all living species, ranging from bacteria to humans. Oxalosuccinic acid/oxalosuccinate is an unstable 6-carbon intermediate in the tricarboxylic acid cycle. It's an alpha-keto compound, formed during the oxidative decarboxylation of isocitrate to alpha-ketoglutarate, which is catalyzed by the enzyme isocitrate dehydrogenase. Oxalosuccinate never leaves the active site of the enzyme, however; it's unstable and immediately undergoes decarboxylation to produce the 5-carbon compound, alpha-ketoglutarate . |
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| CAS Number | 1948-82-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H6O7 |
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| IUPAC name | 1-oxopropane-1,2,3-tricarboxylic acid |
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| InChI Identifier | InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13) |
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| InChI Key | UFSCUAXLTRFIDC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC(C(O)=O)C(=O)C(O)=O |
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| Average Molecular Weight | 190.1076 |
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| Monoisotopic Molecular Weight | 190.011352546 |
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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
- Gamma-keto acid
- Beta-keto acid
- Alpha-keto acid
- Beta-hydroxy ketone
- Keto acid
- 1,3-dicarbonyl compound
- Alpha-hydroxy ketone
- Ketone
- Carboxylic acid
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | Route of exposure: Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | Oxalosuccinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-6900000000-05e6953cf97abc6dd674 | Spectrum | | Predicted GC-MS | Oxalosuccinic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00rf-9137000000-9567484c80debff89c0e | 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 | splash10-00dj-1900000000-ed9f625da4af156fd85a | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006t-8900000000-b245ec6d4dca3949083d | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-9300000000-00b8a65afa1e83c61b5a | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-0900000000-a6734cca6590d164a554 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-c30d22d22f12460fcc5c | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dj-9300000000-a3b40df9f3852aa0e3c8 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fi0-0900000000-de098f1139c0f6fbd19d | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0092-9800000000-03bc5902024a449a2d18 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-ef352a8e83bf22a4b124 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-3900000000-654a5517d3a1a65425e3 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-7900000000-7b0190686602c20ebac6 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fk9-9500000000-e5f05497c77c1ef44cf0 | 2021-10-21 | 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 | 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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| 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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