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1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

PubChem CID: 1064

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Compound Synonyms 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, 562-73-2, 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid, EINECS 209-233-4, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, NSC 243743, D-(-)-Kinic Acid, D-(-)-Chinic Acid, Kinic acid, Chinic acid, Oprea1_849562, SCHEMBL614369, SCHEMBL12045452, DTXSID40861632, CHEBI:177632, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-, HMS3369F17, BCP29199, NSC243743, AKOS006227643, GS-6162, NSC-243743, NCGC00095620-01, NCGC00142589-02, Hexahydro-1,4,5-tetrahydroxybenzoic acid, SY010828, DB-259142, 1,4,5-Tetrahydroxycyclohexanecarboxylic acid, NS00006789, Cyclohexanecarboxylic acid,3,4,5-tetrahydroxy-, EN300-120326, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, D-(-)-, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, D-(-)-Quinic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, (1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)-, 209-233-4, 253-023-5, 470-63-3, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-, InChI=1/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
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Inchi Key AAWZDTNXLSGCEK-UHFFFAOYSA-N
Rotatable Bond Count 1.0
State Solid
Substituent Name Quinic acid, Cyclohexanol, Hydroxy acid, Alpha-hydroxy acid, Tertiary alcohol, Secondary alcohol, Polyol, 1,2-diol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Carbonyl group, Aliphatic homomonocyclic compound
Synonyms (-)-Quinate, (-)-Quinic acid, (1R,3R,4R,5R)-(-)-Tetrahydroxycyclohexanecarboxylic acid, (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, Chinate, Chinic acid, D-(-)-Quinic acid, D-Quinic acid, Kinate, Kinic acid, L-Quinate, L-Quinic acid, N-(2-Phenylethyl)-acetamide, N-Acetylphenylethylamine, N-Qcetylphenylethylamine, Quinate, Quinic acid
Heavy Atom Count 13.0
Compound Name 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
Kingdom Organic compounds
Description Occurs in coffee beans and many other plant sources. Food acidulant with good taste characteristics, use limited by cost Quinic acid is an organic acid which is found in cinchona bark and elsewhere in plants. 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 and Shikimic acid are key intermediates in the biosynthesis of aromatic compounds in living systems. Quinic acid can also be made synthetically by hydrolysis of chlorogenic acid. Quinic acid is implicated in the perceived acidity of coffee., Quinic acid, C7H12O6 is a crystalline acid obtained from cinchona bark, coffee beans, and other plant products and made synthetically by hydrolysis of chlorogenic acid. Quinic acid is also implicated in the perceived acidity of coffee., This acid is a versatile chiral starting material for the synthesis of new pharmaceuticals. A new medicament for the treatment of influenza A and B strains called Tamiflu has been successfully developed and launched into the market recently.
Exact Mass 192.063
Formal Charge 0.0
Monoisotopic Mass 192.063
Isotope Atom Count 0.0
Molecular Complexity 203.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 192.17
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 0.0
Iupac Name 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Class Alcohols and polyols
Inchi 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)
Smiles C1C(C(C(CC1(C(=O)O)O)O)O)O
Xlogp -2.4
Superclass Organooxygen compounds
Defined Bond Stereocenter Count 0.0
Subclass Cyclic alcohols and derivatives
Molecular Formula C7H12O6

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:fooddb_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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