PhytoHub: Showing entry for Hesperetin 5,7-O-diglucuronide

Hesperetin 5,7-O-diglucuronide

Identification

PhytoHub ID

PHUB001096

Name

Hesperetin 5,7-O-diglucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

654.53

Monoisotopic Mass

654.143214126

Chemical Formula

C₂₈H₃₀O₁₈

IUPAC Name

6-({5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

DDHZYRQUEFLRIC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)

SMILES

COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 4.13e+00 g/l
LogS (ALOGPS): -2.20
LogP (ALOGPS): 0.06
Hydrogen Acceptors: 18
Hydrogen Donors: 9
Rotatable Bond Count: 8
Polar Surface Area: 288.65999999999997
Refractivity: 141.77660000000003
Polarizability: 60.96761102621845
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.7319986544082733
pKa (strongest acidic): 2.390595616711509

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Hesperetin	Polyphenols	Flavonoids	Flavanones	Show Precursor
Hesperidin	Polyphenols	Flavonoids	Flavanones	Show Precursor

Spectra

No spectra information available

Food Sources

Precursor	Food Source	Food Source Group
Hesperidin	Grapefruit juice	Beverages, Non-alcoholic	Publications	Show
Hesperetin	Lemon	Fruit, Citrus		Show
Hesperetin	Lime	Fruit, Citrus		Show
Hesperetin	Orange juice	Beverages, Non-alcoholic		Show
Hesperidin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Hesperetin	Sweet orange	Fruit, Citrus		Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Hesperetin		Hesperetin 5,7-O-diglucuronide	human	urine	C₂₈H₃₀O₁₈	654.143214126	Publications
	Hesperidin		Hesperetin 5,7-O-diglucuronide	human rat	plasma, urine	C₂₈H₃₀O₁₈	654.143214126	Publications

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Showing entry for Hesperetin 5,7-O-diglucuronide