PhytoHub: Showing entry for 5-Feruloylquinic acid-4'-glucuronide

5-Feruloylquinic acid-4'-glucuronide

Identification

PhytoHub ID

PHUB002476

Name

5-Feruloylquinic acid-4'-glucuronide

Systematic Name

5-Feruloylquinic acid-4'-glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

544.462

Monoisotopic Mass

544.142820202

Chemical Formula

C₂₃H₂₈O₁₅

IUPAC Name

6-[(5-carboxy-2,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

KKMJZCBCSVPNGY-HWKANZROSA-N

InChI Identifier

InChI=1S/C23H28O15/c1-35-11-6-9(2-4-10(11)24)3-5-14(25)36-12-7-23(34,22(32)33)8-13(15(12)26)37-21-18(29)16(27)17(28)19(38-21)20(30)31/h2-6,12-13,15-19,21,24,26-29,34H,7-8H2,1H3,(H,30,31)(H,32,33)/b5-3+

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.18e+00 g/l
LogS (ALOGPS): -2.02
LogP (ALOGPS): -0.63
Hydrogen Acceptors: 14
Hydrogen Donors: 8
Rotatable Bond Count: 9
Polar Surface Area: 249.96999999999997
Refractivity: 119.99769999999997
Polarizability: 51.61930269972267
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.6865005117013996
pKa (strongest acidic): 2.8563176300697823
Number of Rings: 3
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Coffee Chlorogenic acids		5-Feruloylquinic acid-4'-glucuronide	human	plasma	host-gut microbiota co-metabolite	1h-3h	<20 nmol/L	Not Available	C₂₃H₂₈O₁₅	544.142820202	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-Feruloylquinic acid-4'-glucuronide