precursor

Showing entry for Quinic acid

Identification

PhytoHub ID
PHUB000633
Name
Quinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
192.167
Monoisotopic Mass
192.063388106
Chemical Formula
C7H12O6
IUPAC Name
(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
InChI Key
AAWZDTNXLSGCEK-RKGSPJAZSA-N
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
SMILES
OC1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.65e+02 g/l
LogS (ALOGPS)
0.60
LogP (ALOGPS)
-2.46
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
118.22
Refractivity
39.7052
Polarizability
17.17002954605435
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.23110633565766
pKa (strongest acidic)
3.461222738658171
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
Quinic acids and derivatives
Alternative Parent Names
["Alpha hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cyclohexanols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Alpha-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclohexanol", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Polyol", "Quinic acid", "Secondary alcohol", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)CC(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1)PositiveNot AvailableView Spectrum
LC-MS/MSLC-ESI-FTThermo Fisher Scientific OrbitrapNegative40VView Spectrum
LC-MS/MSLC-ESI-FTThermo Fisher Scientific OrbitrapPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
BlueberryFruit, Berries PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
CiderBeverages, Alcoholic PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
German camomileHerbs and Spices PublicationsShow
MangoFruit, Tropical fruits PublicationsShow
PapayaFruit, Tropical fruits PublicationsShow
PineappleFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quinic acid Hippuric acidraturinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC9H9NO3179.058243154 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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