PhytoHub: Showing entry for Furaneol glucuronide

Furaneol glucuronide

Identification

PhytoHub ID

PHUB002314

Name

Furaneol glucuronide

Systematic Name

2,5-dimethyl-4-hydroxy-3[2H] Furanone glucuronide

Synonyms

4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one glucuronide
Furaneol glucuronide

CAS Number

Not Available

Average Mass

304.251

Monoisotopic Mass

304.079432095

Chemical Formula

C₁₂H₁₆O₉

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

WNRZVGSXDPFRFD-PRWVOHHWSA-N

InChI Identifier

InChI=1S/C12H16O9/c1-3-5(13)9(4(2)19-3)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h3,6-8,10,12,14-16H,1-2H3,(H,17,18)/t3?,6-,7-,8+,10-,12+/m0/s1

SMILES

CC1OC(C)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.25e+01 g/l
LogS (ALOGPS): -0.62
LogP (ALOGPS): -1.22
Hydrogen Acceptors: 9
Hydrogen Donors: 4
Rotatable Bond Count: 3
Polar Surface Area: 142.75000000000003
Refractivity: 65.5734
Polarizability: 27.204671820207572
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6868294424405277
pKa (strongest acidic): 3.3461194979240383
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: Miscellaneous phytochemical metabolites
Class: Miscellaneous phytochemical metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Furaneol	Miscellaneous phytochemicals	Miscellaneous phytochemicals	Not Available	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
	Furaneol	Pineapple	Fruit, Tropical fruits	Publications	Show
	Furaneol	Strawberry	Fruit, Berries	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
	Furaneol		Furaneol glucuronide	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₂H₁₆O₉	304.079432095	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Furaneol glucuronide