Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:59:31 UTC |
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Update Date | 2022-03-07 02:56:14 UTC |
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HMDB ID | HMDB0039511 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Benzoyl meso-tartaric acid |
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Description | Benzoyl meso-tartaric acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzoyl meso-tartaric acid has been detected, but not quantified in, pulses. This could make benzoyl meso-tartaric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzoyl meso-tartaric acid. |
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Structure | OC(C(OC(=O)C1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C11H10O7/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,13,14)(H,15,16) |
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Synonyms | Value | Source |
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Benzoyl meso-tartarate | Generator | 2-(Benzoyloxy)-3-hydroxybutanedioate | HMDB |
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Chemical Formula | C11H10O7 |
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Average Molecular Weight | 254.1929 |
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Monoisotopic Molecular Weight | 254.042652674 |
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IUPAC Name | 2-(benzoyloxy)-3-hydroxybutanedioic acid |
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Traditional Name | 2-(benzoyloxy)-3-hydroxybutanedioic acid |
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CAS Registry Number | 65621-34-3 |
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SMILES | OC(C(OC(=O)C1=CC=CC=C1)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C11H10O7/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,13,14)(H,15,16) |
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InChI Key | JXXURQWKKCNUBH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Tricarboxylic acid or derivatives
- Benzoyl
- Sugar acid
- Beta-hydroxy acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 192 - 196 °C | 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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Benzoyl meso-tartaric acid,1TMS,isomer #1 | C[Si](C)(C)OC(C(=O)O)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2117.2 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O)C(=O)O | 2122.8 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,1TMS,isomer #3 | C[Si](C)(C)OC(=O)C(O)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2109.5 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2125.8 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)O | 2118.2 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C(O)C(OC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C | 2081.7 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2109.8 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(C(=O)O)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2330.7 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O)C(=O)O | 2341.2 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2332.1 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC=CC=C1)C(=O)O | 2560.9 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O | 2561.5 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(O)C(OC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2548.9 | Semi standard non polar | 33892256 | Benzoyl meso-tartaric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC=CC=C1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2749.6 | 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 - Benzoyl meso-tartaric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-4910000000-7667c7ce151ed04c2bc3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl meso-tartaric acid GC-MS (3 TMS) - 70eV, Positive | splash10-0aor-4913000000-c7890770b1659250faf0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl meso-tartaric acid 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 - Benzoyl meso-tartaric acid 10V, Positive-QTOF | splash10-0a4r-0690000000-3499df0db1e59779f4e7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 20V, Positive-QTOF | splash10-0a4i-1940000000-854edbe66405d8f9de7a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 40V, Positive-QTOF | splash10-0a4i-4900000000-82f9abceceb5bcbb8b3e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 10V, Negative-QTOF | splash10-0pk9-2980000000-667f2ee86577859288ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 20V, Negative-QTOF | splash10-05fr-4940000000-996f5386843d104da2da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 40V, Negative-QTOF | splash10-0200-7900000000-a8b5cb9e77c8aae73a3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 10V, Negative-QTOF | splash10-000i-9100000000-c3630a6d191ebf70c79e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 20V, Negative-QTOF | splash10-000i-9200000000-ab137a5dd2c050fcb573 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 40V, Negative-QTOF | splash10-004r-9000000000-1db2c8111d0665e62d74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 10V, Positive-QTOF | splash10-0a4i-0920000000-252fb06d2070cd3ef5ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 20V, Positive-QTOF | splash10-0a6r-4900000000-153aef3172df079a2461 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl meso-tartaric acid 40V, Positive-QTOF | splash10-0a4i-6900000000-71010ea9d36372cf5e63 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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