Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 18:46:38 UTC |
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Updated at | 2021-08-12 19:51:50 UTC |
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NP-MRD ID | NP0002682 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Diethyl oxalacetate |
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Provided By | BMRB![BMRB logo](/attributions/logo_bmrb.svg) |
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Description | 1,4-Diethyl 2-oxobutanedioate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 1,4-diethyl 2-oxobutanedioate (PMID: 32050047) (PMID: 29233849) (PMID: 24911153). |
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Structure | InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3 |
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Synonyms | Value | Source |
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1,4-Diethyl 2-oxobutanedioic acid | Generator | Diethyl oxalacetic acid | Generator |
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Chemical Formula | C8H12O5 |
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Average Mass | 188.1790 Da |
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Monoisotopic Mass | 188.06847 Da |
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IUPAC Name | 1,4-diethyl 2-oxobutanedioate |
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Traditional Name | ethyl oxalacetate |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)CC(=O)C(=O)OCC |
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InChI Identifier | InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3 |
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InChI Key | JDXYSCUOABNLIR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 | Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Beta-keto acids and derivatives |
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Direct Parent | Beta-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Beta-keto acid
- Fatty acyl
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Alpha-keto acid
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Pieczykolan M, Sadowski B, Gryko DT: An Efficient Method for the Programmed Synthesis of Multifunctional Diketopyrrolopyrroles. Angew Chem Int Ed Engl. 2020 May 4;59(19):7528-7535. doi: 10.1002/anie.201915953. Epub 2020 Mar 17. [PubMed:32050047 ]
- Rasulov B, Talts E, Bichele I, Niinemets U: Evidence That Isoprene Emission Is Not Limited by Cytosolic Metabolites. Exogenous Malate Does Not Invert the Reverse Sensitivity of Isoprene Emission to High [CO2]. Plant Physiol. 2018 Feb;176(2):1573-1586. doi: 10.1104/pp.17.01463. Epub 2017 Dec 12. [PubMed:29233849 ]
- Hsieh JY, Liu JH, Yang PC, Lin CL, Liu GY, Hung HC: Fumarate analogs act as allosteric inhibitors of the human mitochondrial NAD(P)+-dependent malic enzyme. PLoS One. 2014 Jun 9;9(6):e98385. doi: 10.1371/journal.pone.0098385. eCollection 2014. [PubMed:24911153 ]
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