Quinic acid
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
Structure for Quinic acid
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