PhytoHub: Showing entry for Coumaric acid-3'-glucuronide

Coumaric acid-3'-glucuronide

Identification

PhytoHub ID

PHUB001194

Name

Coumaric acid-3'-glucuronide

Systematic Name

cinnamic acid- 3'-glucuronide

Synonyms

Coumaric acid glucuronide (m-)

CAS Number

Not Available

Average Mass

340.284

Monoisotopic Mass

340.079432095

Chemical Formula

C₁₅H₁₆O₉

IUPAC Name

Not Available

InChI Key

XPCHMFOWDFTFNV-YUVZFBOJSA-N

InChI Identifier

InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+/t10-,11+,12-,13+,15-/m1/s1

SMILES

O[C@H]1[C@H](OC2=CC(\C=C\C(O)=O)=CC=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.92e+00 g/l
LogS (ALOGPS): -1.76
LogP (ALOGPS): -0.22
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Coumaric acid (m-)	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Coffee Chlorogenic acids	Polyphenols	Phenolic acids	Hydroxycinnamic acids	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
Coumaric acid (m-)	Blackberry	Fruit, Berries	Publications	Show
Coumaric acid (m-)	Blueberry	Fruit, Berries	Publications	Show
Coumaric acid (m-)	Broccoli	Vegetables, Cabbages		Show
Coumaric acid (m-)	Cider	Beverages, Alcoholic		Show
Coumaric acid (m-)	Coffee	Coffee and coffee products		Show
Coumaric acid (m-)	Grapes	Fruit, Berries		Show
Coumaric acid (m-)	Lettuce	Vegetables, Leaf vegetables		Show
Coumaric acid (m-)	Olive, black	Fruit, Drupes	Publications	Show
Coumaric acid (m-)	Olive, green	Fruit, Drupes	Publications	Show
Coumaric acid (m-)	Spinach	Vegetables, Leaf vegetables		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
Coumaric acid (m-)	Coumaric acid-3'-glucuronide	rat	urine	Not Available	Not Available	Not Available	Not Available	C₁₅H₁₆O₉	340.079432095		Publications
Orange flavanones	Coumaric acid-3'-glucuronide	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₅H₁₆O₉	340.079432095	Detailed Intervention Studies
Coffee Chlorogenic acids	Coumaric acid-3'-glucuronide	human	plasma	host metabolism	1h-3h	<20 nmol/L	Not Available	C₁₅H₁₆O₉	340.079432095	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Coumaric acid-3'-glucuronide