| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-07-13 19:49:19 UTC |
|---|
| Update Date | 2016-09-23 18:45:42 UTC |
|---|
| Lmdb | LMDB00414 |
|---|
| Secondary Accession Numbers | None |
|---|
| Metabolite Identification |
|---|
| Common Name | Quinic acid |
|---|
| Description | Quinic acid, also known as quinate or chinate, 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 cyclitol, a cyclic polyol. Quinic acid is a sugar acid. Quinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). More specifically, quinic acid is a crystalline acid obtained from cinchona bark, coffee beans, tobacco leaves, carrot leaves, apples, peaches, pears, plums, vegetables etc. Quinic acid is implicated in the perceived acidity of coffee. Quinic acid can also be made synthetically by hydrolysis of chlorogenic acid. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Quinate | Generator | | (1R,3R,4S)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylate | HMDB | | (-)-Quinate | HMDB | | (-)-Quinic acid | HMDB | | Chinate | HMDB | | Chinic acid | HMDB | | D-Quinic acid | HMDB | | Kinate | HMDB | | Kinic acid | HMDB | | L-Quinate | HMDB | | L-Quinic acid | HMDB |
|
|---|
| Chemical Formula | C7H12O6 |
|---|
| Average Molecular Weight | 192.1666 |
|---|
| Monoisotopic Molecular Weight | 192.063388116 |
|---|
| IUPAC Name | (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid |
|---|
| Traditional Name | (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid |
|---|
| CAS Registry Number | 77-95-2 |
|---|
| SMILES | OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O |
|---|
| 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 |
|---|
| InChI Key | AAWZDTNXLSGCEK-RKGSPJAZSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Alcohols and polyols |
|---|
| Direct Parent | Quinic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Status | Detected but not Quantified |
|---|
| Origin | Not Available |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9800000000-fe303752b78b547d4e54 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive | splash10-000i-5101950000-4c2d01cb772e2291e41a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002g-0900000000-59471dc3f2bf86989e30 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-0900000000-d0b09550df3fa08a1420 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-5900000000-ab505f7c0b75a85ee3cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-0900000000-fe8d862acce93dd7eb84 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-f7e8be1495cce9a344ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05bb-9700000000-e16830e0be835671623b | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | Spectrum |
|
|---|
