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[[email protected]@](O)(C[[email protected]@H](O)[[email protected]]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 Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

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 Online Resources

Record IDSourceDescriptionView
BML82031MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
KO001745MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001746MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001747MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001748MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001749MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00440MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100727MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS062907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS062908ReSpectN/A Spectrum - 20, [M-H]-View Spectra

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

Metabolism

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

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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