| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-09 23:16:49 UTC |
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| Updated at | 2024-09-09 23:16:49 UTC |
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| NP-MRD ID | NP0334349 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | cyclic- 3,4-O-oxalyl-L-threonate |
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| Description | Cyclic- 3,4-o-oxalyl-l-threonate, also known as 3,4-cyclic oxalyl theronolactone, belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. Cyclic- 3,4-o-oxalyl-l-threonate is soluble (in water) and a moderately acidic compound (based on its pKa). Cyclic- 3,4-o-oxalyl-l-threonate can be found in a number of food items such as pot marjoram, arrowhead, naranjilla, and corn salad, which makes cyclic- 3,4-o-oxalyl-l-threonate a potential biomarker for the consumption of these food products. |
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| Structure | OC(C1COC(=O)C(=O)O1)C([O-])=O InChI=1/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 |
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| Synonyms | | Value | Source |
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| Cyclic- 3,4-O-oxalyl-L-threonic acid | Generator |
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| Chemical Formula | C6H5O7 |
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| Average Mass | 189.1000 Da |
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| Monoisotopic Mass | 189.00408 Da |
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| IUPAC Name | 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate |
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| Traditional Name | 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate |
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| CAS Registry Number | Not Available |
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| SMILES | OC(C1COC(=O)C(=O)O1)C([O-])=O |
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| InChI Identifier | InChI=1/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 |
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| InChI Key | FTDFTFXOJYXVTH-UHFFFAOYNA-M |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound 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
- Para-dioxane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic anion
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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