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

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

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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