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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:30 UTC
Update Date2021-10-13 04:40:38 UTC
HMDB IDHMDB0003072
Secondary Accession Numbers
  • HMDB03072
Metabolite Identification
Common NameQuinic acid
DescriptionQuinic 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. Quinic acid is a sugar acid. It is also a cyclitol, or cyclic polyol. 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 can also be made synthetically by hydrolysis of chlorogenic acid. Quinic acid is implicated in the perceived acidity of coffee.
Structure
Data?1583348193
Synonyms
ValueSource
Chinic acidChEBI
D-Quinic acidChEBI
Kinic acidChEBI
(-)-Quinic acidKegg
ChinateGenerator
D-QuinateGenerator
KinateGenerator
(-)-QuinateGenerator
QuinateGenerator
(1alpha,3R,4alpha,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acidHMDB
(1Α,3R,4α,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acidHMDB
1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acidHMDB
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acidHMDB
D-(-)-Quinic acidHMDB
Hexahydro-1,3,4,5-tetrahydroxybenzoic acidHMDB
Quinic acidChEBI
Chemical FormulaC7H12O6
Average Molecular Weight192.1666
Monoisotopic Molecular Weight192.063388116
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number77-95-2
SMILESNot Available
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 KeyAAWZDTNXLSGCEK-WYWMIBKRSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic 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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point162.5 °CNot Available
Boiling Point438.42 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility290 mg/mL at 9 °CNot Available
LogP1.19RADZICKA,A & WOLFENDEN,R (1988)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker138.47430932474
[M+H]+Baker146.34930932474
[M-H]-Not Available135.4http://allccs.zhulab.cn/database/detail?ID=AllCCS00000394
[M+H]+Not Available146.349http://allccs.zhulab.cn/database/detail?ID=AllCCS00000394
Predicted Molecular PropertiesNot Available
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Quinic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O3342.2Standard polar33892256
Quinic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O1648.2Standard non polar33892256
Quinic acidO[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O1903.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Quinic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O1761.4Semi standard non polar33892256
Quinic acid,1TMS,isomer #2C[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C11824.9Semi standard non polar33892256
Quinic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O1761.4Semi standard non polar33892256
Quinic acid,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O1763.9Semi standard non polar33892256
Quinic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C11797.7Semi standard non polar33892256
Quinic acid,2TMS,isomer #1C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1O1802.0Semi standard non polar33892256
Quinic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C11766.7Semi standard non polar33892256
Quinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C11740.8Semi standard non polar33892256
Quinic acid,2TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1O1788.6Semi standard non polar33892256
Quinic acid,2TMS,isomer #4C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O[Si](C)(C)C1778.3Semi standard non polar33892256
Quinic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](O)[C@H](O)C11773.7Semi standard non polar33892256
Quinic acid,2TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1O1835.8Semi standard non polar33892256
Quinic acid,2TMS,isomer #7C[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1O1802.0Semi standard non polar33892256
Quinic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)C11740.8Semi standard non polar33892256
Quinic acid,2TMS,isomer #9C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C1778.3Semi standard non polar33892256
Quinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C11761.3Semi standard non polar33892256
Quinic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11776.8Semi standard non polar33892256
Quinic acid,3TMS,isomer #2C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1O1849.9Semi standard non polar33892256
Quinic acid,3TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1O[Si](C)(C)C1826.9Semi standard non polar33892256
Quinic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C11780.7Semi standard non polar33892256
Quinic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11776.8Semi standard non polar33892256
Quinic acid,3TMS,isomer #6C[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1778.9Semi standard non polar33892256
Quinic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)C11761.3Semi standard non polar33892256
Quinic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C11808.4Semi standard non polar33892256
Quinic acid,3TMS,isomer #9C[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C)(C(=O)O)C[C@H]1O[Si](C)(C)C1826.9Semi standard non polar33892256
Quinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C11804.1Semi standard non polar33892256
Quinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11821.3Semi standard non polar33892256
Quinic acid,4TMS,isomer #3C[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1842.1Semi standard non polar33892256
Quinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11811.3Semi standard non polar33892256
Quinic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11821.3Semi standard non polar33892256
Quinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C11890.0Semi standard non polar33892256
Quinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O2010.6Semi standard non polar33892256
Quinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C12073.3Semi standard non polar33892256
Quinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O2010.6Semi standard non polar33892256
Quinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O2025.7Semi standard non polar33892256
Quinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C12062.9Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1O2217.3Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C12242.5Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12215.8Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2220.3Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2223.5Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](O)[C@H](O)C12253.4Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1O2279.6Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@@H]1O2217.3Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12215.8Semi standard non polar33892256
Quinic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C2223.5Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12459.0Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12471.5Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2486.6Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2488.9Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12473.1Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12471.5Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2467.3Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12459.0Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C12481.7Semi standard non polar33892256
Quinic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C2488.9Semi standard non polar33892256
Quinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C12703.1Semi standard non polar33892256
Quinic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12697.9Semi standard non polar33892256
Quinic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2718.6Semi standard non polar33892256
Quinic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12688.9Semi standard non polar33892256
Quinic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12697.9Semi standard non polar33892256
Quinic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C12905.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Quinic acid GC-MS (5 TMS)splash10-052b-1985000000-8de0c4f44a72e6fbc96b2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QQ 10V, negative-QTOFsplash10-0006-0900000000-39db9f9b730da813fb9c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QQ 20V, negative-QTOFsplash10-0006-0900000000-43c4a73703e8d9acb9cc2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QQ 30V, negative-QTOFsplash10-000l-9500000000-ad9d1a4974316f4287b72020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QQ 40V, negative-QTOFsplash10-000i-9000000000-2d0277beaea1df617fd12020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QQ 50V, negative-QTOFsplash10-052u-9000000000-4ba8c5bdcfbf22e973762020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid LC-ESI-QTOF 32V, negative-QTOFsplash10-0006-3900000000-4856018e3baabc1566822020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-00g0-4900000000-13ef137e25793e6d56f52020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 6V, negative-QTOFsplash10-0006-0900000000-dd50fbf948027ea3e0d52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 8V, negative-QTOFsplash10-0006-2900000000-1b219b4bc23ceb567be52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 9V, negative-QTOFsplash10-000f-6900000000-88d72e01e21d182180792020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 11V, negative-QTOFsplash10-000l-9300000000-15b00e8335fc4f38aa062020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-000i-8900000000-747475beaab808790b342020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-0a4i-9000000000-3f979a5a82ec557199d22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-000i-9200000000-6cf6b1cdb1b4daf8e75e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-001i-9000000000-d6d7beafc7ee2bb2a1922020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-01ox-7900000000-68aea84a1f89134ebc222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid n/a 13V, negative-QTOFsplash10-001l-9000000000-d9f7d56a5b6bd64634642020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 3V, negative-QTOFsplash10-00di-0900000000-fed70c7dae6c6f23bae92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinic acid Orbitrap 4V, negative-QTOFsplash10-00di-1900000000-e16e362b004ea0384f152020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 10V, Positive-QTOFsplash10-002g-0900000000-6090e29697cceb8ed7032015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 20V, Positive-QTOFsplash10-004j-0900000000-ff720a1f9f0dbc98acff2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 40V, Positive-QTOFsplash10-004i-5900000000-5c1c1803314d0b1f64e12015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 10V, Negative-QTOFsplash10-0007-0900000000-6b41698b204f0ce3d11f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 20V, Negative-QTOFsplash10-0002-3900000000-23b1cc2c351b0b7245232015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinic acid 40V, Negative-QTOFsplash10-05i1-9700000000-00093da94309c2fb169a2015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2020-03-04Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal
details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.5 (0.0-1.0) uMAdult (>18 years old)Both
Prostate Cancer
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Prostate cancer
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112392
KNApSAcK IDC00001201
Chemspider ID10246715
KEGG Compound IDC00296
BioCyc IDQUINATE
BiGG IDNot Available
Wikipedia LinkQuinic_acid
METLIN IDNot Available
PubChem Compound6508
PDB IDNot Available
ChEBI ID17521
Food Biomarker OntologyNot Available
VMH IDQUINT
MarkerDB IDNot Available
Good Scents IDrw1049921
References
Synthesis ReferenceNagai, Naoshi; Kuboyama, Hisaharu; Enya, Masahiro. Method for preparation of quinic acid and its esters. Jpn. Kokai Tokkyo Koho (2000), 7 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Wittemer SM, Ploch M, Windeck T, Muller SC, Drewelow B, Derendorf H, Veit M: Bioavailability and pharmacokinetics of caffeoylquinic acids and flavonoids after oral administration of Artichoke leaf extracts in humans. Phytomedicine. 2005 Jan;12(1-2):28-38. [PubMed:15693705 ]
  2. Akesson C, Lindgren H, Pero RW, Leanderson T, Ivars F: Quinic acid is a biologically active component of the Uncaria tomentosa extract C-Med 100. Int Immunopharmacol. 2005 Jan;5(1):219-29. [PubMed:15589483 ]
  3. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]