Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:33:45 UTC |
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Update date | 2020-04-21 18:02:32 UTC |
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Primary ID | FDB112185 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Diketogulonic acid |
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Description | Diketogulonic acid, also known as 2,3-diketo-L-gulonate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Diketogulonic acid exists in all living organisms, ranging from bacteria to humans. Diketogulonic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make diketogulonic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diketogulonic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H8O7 |
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IUPAC name | (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid |
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InChI Identifier | InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1 |
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InChI Key | GJQWCDSAOUMKSE-STHAYSLISA-N |
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Isomeric SMILES | OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O |
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Average Molecular Weight | 192.1235 |
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Monoisotopic Molecular Weight | 192.02700261 |
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Classification |
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Description | Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Sugar acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Medium-chain keto acid
- Beta-keto acid
- Sugar acid
- Acyloin
- Alpha-keto acid
- Alpha-diketone
- Beta-hydroxy ketone
- Keto acid
- Monosaccharide
- Alpha-hydroxy ketone
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Primary 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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Ontology | No ontology term |
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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 | Diketogulonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0nn9-9200000000-1cbed9b2b56caa085c4a | Spectrum | Predicted GC-MS | Diketogulonic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02or-7339800000-1615efb2d0feaa5735ea | Spectrum | Predicted GC-MS | Diketogulonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Diketogulonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-004l-1900000000-1d6c68c73855ddcddb54 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08mi-9500000000-c792fe4653b44e9ab372 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-16a4d7310299656e7744 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0g4l-9700000000-6d882e161ed0ab1a7656 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9300000000-c5167767732d60eead4b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-f6c0690482bc1a940237 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01c0-6900000000-f68a48e03dbb51e87373 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-11ou-9500000000-f51f8802520502229315 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0btd-9000000000-b607173f6a4870d24b5f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-005j-7900000000-095b22b39dbcc6d9fa05 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9200000000-05380c64aede8d94e31b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-84c78a8bd0634d2dfffc | 2021-09-24 | 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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