| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:45:13 UTC |
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| Update date | 2020-09-17 15:39:32 UTC |
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| Primary ID | FDB028806 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Isopropyl-3-oxosuccinate |
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| Description | 2-Isopropyl-3-oxosuccinate, also known as 2-oxo-3-isopropylsuccinic acid, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. An oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. 2-Isopropyl-3-oxosuccinate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Isopropyl-3-oxosuccinate exists in all living species, ranging from bacteria to humans. Outside of the human body, 2-Isopropyl-3-oxosuccinate has been detected, but not quantified in, several different foods, such as figs, mulberries, alliums, black raspberries, and herbs and spices. This could make 2-isopropyl-3-oxosuccinate a potential biomarker for the consumption of these foods. |
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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 | C7H10O5 |
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| IUPAC name | (3S)-2-oxo-3-(propan-2-yl)butanedioic acid |
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| InChI Identifier | InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1 |
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| InChI Key | HIIZAGQWABAMRR-BYPYZUCNSA-N |
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| Isomeric SMILES | CC(C)[C@H](C(O)=O)C(=O)C(O)=O |
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| Average Molecular Weight | 174.1513 |
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| Monoisotopic Molecular Weight | 174.05282343 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
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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 | Short-chain keto acids and derivatives |
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| Direct Parent | Short-chain keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-keto acid
- Branched fatty acid
- Short-chain keto acid
- Methyl-branched fatty acid
- Alpha-keto acid
- Beta-hydroxy ketone
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Fatty acyl
- Alpha-hydroxy ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Organic oxide
- 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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| 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 | 2-Isopropyl-3-oxosuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9600000000-a431ad34a78f0adc25af | Spectrum | | Predicted GC-MS | 2-Isopropyl-3-oxosuccinate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0g74-9331000000-f234980692c6ed06a94e | Spectrum | | Predicted GC-MS | 2-Isopropyl-3-oxosuccinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Isopropyl-3-oxosuccinate, 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 | splash10-056r-1900000000-acd1ea66574d55eb331d | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06v0-5900000000-7e737232c4fb38bff3bf | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9600000000-844c8da366f084302d2b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-1900000000-bdd65fc36b7ec2c68915 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-057i-7900000000-31ff420a87e647dd1154 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00e9-9100000000-ffbf76307b5afc43379b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-2900000000-dea633070d58aa2d4298 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ar-9800000000-562cf1d81cbf0e6dfda1 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-27319b151cd6c10b30ce | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06ui-4900000000-5bcfc8907d6248e32900 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-f03654c5ee61af92206e | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-47f8865805b71fe90ddd | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4575347 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C04236 |
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| Pubchem Compound ID | 5462259 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 1467 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB12149 |
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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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