Record Information |
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Version | 1.0 |
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Creation date | 2020-04-21 17:18:25 UTC |
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Update date | 2020-09-17 15:30:37 UTC |
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Primary ID | FDB112392 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Quinic acid |
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Description | Quinic acid, also known as quinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3, 4, and 5, as well as a carboxylic acid at position 1. It is also a cyclic polyol and a sugar acid. Quinic acid is a colorless solid that is neutral. Quinic acid can also be made synthetically by hydrolysis of chlorogenic acid. It contributes to the perceived acidity of coffee and therefore is found in coffee beans as well as in cinchona bark, tobacco leaves, carrot leaves, apples, peaches, pears, plums and vegetables. |
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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 | C7H12O6 |
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IUPAC name | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid |
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InChI Identifier | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 |
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InChI Key | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
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Isomeric SMILES | O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O |
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Average Molecular Weight | 192.1666 |
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Monoisotopic Molecular Weight | 192.063388116 |
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Classification |
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Description | Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Quinic acids and derivatives |
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Alternative Parents | |
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Substituents | - Quinic acid
- Cyclohexanol
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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GC-MS | Quinic acid, 5 TMS, GC-MS Spectrum | splash10-052b-1985000000-8de0c4f44a72e6fbc96b | Spectrum | Predicted GC-MS | Quinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Quinic acid, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ 10V, negative | splash10-0006-0900000000-39db9f9b730da813fb9c | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ 20V, negative | splash10-0006-0900000000-43c4a73703e8d9acb9cc | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ 30V, negative | splash10-000l-9500000000-ad9d1a4974316f4287b7 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ 40V, negative | splash10-000i-9000000000-2d0277beaea1df617fd1 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ 50V, negative | splash10-052u-9000000000-4ba8c5bdcfbf22e97376 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 32V, negative | splash10-0006-3900000000-4856018e3baabc156682 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-00g0-4900000000-13ef137e25793e6d56f5 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 6V, negative | splash10-0006-0900000000-dd50fbf948027ea3e0d5 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, negative | splash10-0006-2900000000-1b219b4bc23ceb567be5 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, negative | splash10-000f-6900000000-88d72e01e21d18218079 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 11V, negative | splash10-000l-9300000000-15b00e8335fc4f38aa06 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-000i-8900000000-747475beaab808790b34 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-0a4i-9000000000-3f979a5a82ec557199d2 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-000i-9200000000-6cf6b1cdb1b4daf8e75e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-001i-9000000000-d6d7beafc7ee2bb2a192 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-01ox-7900000000-68aea84a1f89134ebc22 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 13V, negative | splash10-001l-9000000000-d9f7d56a5b6bd6463464 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 3V, negative | splash10-00di-0900000000-fed70c7dae6c6f23bae9 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, negative | splash10-00di-1900000000-e16e362b004ea0384f15 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002g-0900000000-6090e29697cceb8ed703 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-0900000000-ff720a1f9f0dbc98acff | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-5900000000-5c1c1803314d0b1f64e1 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-0900000000-6b41698b204f0ce3d11f | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-23b1cc2c351b0b724523 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05i1-9700000000-00093da94309c2fb169a | 2015-09-15 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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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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