PhytoHub: Showing entry for Protocatechuic acid-4-O-glucuronide

Protocatechuic acid-4-O-glucuronide

Identification

PhytoHub ID

PHUB001290

Name

Protocatechuic acid-4-O-glucuronide

Systematic Name

3-hydroxybenzoic acid-4-glucuronide

Synonyms

3-hydroxybenzoic acid-4-glucuronide
3-Hydroxybenzoic acid-4-O-glucuronide
Protocatechuic acid-4-glucuronide

CAS Number

Not Available

Average Mass

330.245

Monoisotopic Mass

330.058696651

Chemical Formula

C₁₃H₁₄O₁₀

IUPAC Name

6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

NLCBCVGRBFNEJE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

SMILES

OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.50e+01 g/l
LogS (ALOGPS): -1.34
LogP (ALOGPS): -0.06
Hydrogen Acceptors: 10
Hydrogen Donors: 6
Rotatable Bond Count: 4
Polar Surface Area: 173.98
Refractivity: 69.2878
Polarizability: 29.345078402710676
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.686827975281689
pKa (strongest acidic): 2.852048226812377
Number of Rings: 2
Rule of Five: No
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: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Cyanidin 3-O-glucoside	Red raspberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	Fruit, Drupes	Publications	Show

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
	Cyanidin 3-O-glucoside		Protocatechuic acid-4-O-glucuronide	human	feces, serum, urine	Not Available	Not Available	Not Available	Not Available	C₁₃H₁₄O₁₀	330.058696651		Publications
	Orange flavanones		Protocatechuic acid-4-O-glucuronide	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₃H₁₄O₁₀	330.058696651	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Protocatechuic acid-4-O-glucuronide