precursor

Showing entry for Feruloylquinic acid

Identification

PhytoHub ID
PHUB002424
Name
Feruloylquinic acid
Systematic Name
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
368.338
Monoisotopic Mass
368.110732224
Chemical Formula
C17H20O9
IUPAC Name
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
InChI Key
MOKUYUICRPXHER-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3
SMILES
COC1=C(O)C=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.09e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
0.06
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
153.74999999999997
Refractivity
88.0038
Polarizability
35.36089746536108
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.231120879639778
pKa (strongest acidic)
9.863915231912367
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Feruloylquinic acid Feruloylquinic acid glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC23H28O15 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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