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

5-Feruloylquinic acid-4'-sulfate

Identification

PhytoHub ID

PHUB002477

Name

5-Feruloylquinic acid-4'-sulfate

Systematic Name

5-Feruloylquinic acid-4'-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

448.4

Monoisotopic Mass

448.067547258

Chemical Formula

C₁₇H₂₀O₁₂S

IUPAC Name

1,4-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(sulfooxy)cyclohexane-1-carboxylic acid

InChI Key

ZQYQAAFXWGTKPA-HWKANZROSA-N

InChI Identifier

InChI=1S/C17H20O12S/c1-27-11-6-9(2-4-10(11)18)3-5-14(19)28-12-7-17(23,16(21)22)8-13(15(12)20)29-30(24,25)26/h2-6,12-13,15,18,20,23H,7-8H2,1H3,(H,21,22)(H,24,25,26)/b5-3+

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1CC(O)(CC(OS(O)(=O)=O)C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.32e+00 g/l
LogS (ALOGPS): -2.02
LogP (ALOGPS): -0.60
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 8
Polar Surface Area: 197.11999999999998
Refractivity: 97.70879999999998
Polarizability: 41.28161401405772
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.623284278152768
pKa (strongest acidic): -1.9309533988681187
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

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'-sulfate	human	plasma	host-gut microbiota co-metabolite	1h-3h	<20 nmol/L	Not Available	C₁₇H₂₀O₁₂S	448.067547258	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'-sulfate