precursor

Showing entry for Coumaroyl quinic acid

Identification

PhytoHub ID
PHUB002460
Name
Coumaroyl quinic acid
Systematic Name
Coumaroyl quinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
338.312
Monoisotopic Mass
338.10016754
Chemical Formula
C16H18O8
IUPAC Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(3-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
SQGGFUJWLVAPFS-PZXRGUMJSA-N
InChI Identifier
InChI=1S/C16H18O8/c17-10-3-1-2-9(6-10)4-5-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b5-4+/t11-,12-,14-,16+/m1/s1
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=CC(O)=C2)[C@@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
144.52
Refractivity
81.2538
Polarizability
32.4393051645085
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318239809154075
pKa (strongest acidic)
3.3406302943561035
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Coumaroyl quinic acid Coumaroyl quinic acidhumanplasma, urineunchanged1h-3hNot Available<1%C16H18O8338.10016754 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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