Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-03-04 20:35:59 UTC |
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Update Date | 2021-09-14 15:47:54 UTC |
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HMDB ID | HMDB0059808 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Acetyl citrate |
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Description | Acetyl citrate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Acetyl citrate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Structure | CC(=O)OC(=O)CC(O)(CC(O)=O)C(O)=O InChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14) |
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Synonyms | Value | Source |
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Acetyl citric acid | Generator | 2-[2-(Acetyloxy)-2-oxoethyl]-2-hydroxybutanedioate | Generator |
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Chemical Formula | C8H10O8 |
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Average Molecular Weight | 234.16 |
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Monoisotopic Molecular Weight | 234.037567282 |
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IUPAC Name | 2-[2-(acetyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid |
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Traditional Name | 2-[2-(acetyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC(=O)CC(O)(CC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C8H10O8/c1-4(9)16-6(12)3-8(15,7(13)14)2-5(10)11/h15H,2-3H2,1H3,(H,10,11)(H,13,14) |
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InChI Key | WWXUGNUFCNYMFK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Carboxylic acid anhydride
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Acetyl citrate,1TMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O | 1761.3 | Semi standard non polar | 33892256 | Acetyl citrate,1TMS,isomer #2 | CC(=O)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O | 1724.1 | Semi standard non polar | 33892256 | Acetyl citrate,1TMS,isomer #3 | CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C | 1679.1 | Semi standard non polar | 33892256 | Acetyl citrate,2TMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O | 1794.9 | Semi standard non polar | 33892256 | Acetyl citrate,2TMS,isomer #2 | CC(=O)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1784.8 | Semi standard non polar | 33892256 | Acetyl citrate,2TMS,isomer #3 | CC(=O)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1768.4 | Semi standard non polar | 33892256 | Acetyl citrate,3TMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1876.8 | Semi standard non polar | 33892256 | Acetyl citrate,1TBDMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O | 1987.8 | Semi standard non polar | 33892256 | Acetyl citrate,1TBDMS,isomer #2 | CC(=O)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O | 1962.4 | Semi standard non polar | 33892256 | Acetyl citrate,1TBDMS,isomer #3 | CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C | 1945.4 | Semi standard non polar | 33892256 | Acetyl citrate,2TBDMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O | 2254.3 | Semi standard non polar | 33892256 | Acetyl citrate,2TBDMS,isomer #2 | CC(=O)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2229.4 | Semi standard non polar | 33892256 | Acetyl citrate,2TBDMS,isomer #3 | CC(=O)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2226.9 | Semi standard non polar | 33892256 | Acetyl citrate,3TBDMS,isomer #1 | CC(=O)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2496.3 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Acetyl citrate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 10V, Positive-QTOF | splash10-0170-0920000000-7567fd17430dd029d731 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 20V, Positive-QTOF | splash10-0zi0-4900000000-ab3e4d09833ec463ae2b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 40V, Positive-QTOF | splash10-0573-8900000000-21b4ccdf82a0a1826420 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 10V, Negative-QTOF | splash10-00el-4910000000-1b5e60837b715e3034cb | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 20V, Negative-QTOF | splash10-0a4i-8900000000-5c582058c2a59dd5d89d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 40V, Negative-QTOF | splash10-0a4l-9300000000-4682f667d2f4c8234c7b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 10V, Positive-QTOF | splash10-016s-1950000000-bf4b16c0266f7990de25 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 20V, Positive-QTOF | splash10-052f-9200000000-579a650509f00d5c546d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 40V, Positive-QTOF | splash10-0006-9000000000-bc4d06b8b59a03b2af5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 10V, Negative-QTOF | splash10-00b9-1900000000-fe52b213995f06cfddd5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 20V, Negative-QTOF | splash10-004i-3900000000-bd73bc8dd50d8227ac72 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetyl citrate 40V, Negative-QTOF | splash10-0a4i-9000000000-200e9366e2e327119b75 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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