PhytoHub: Showing entry for Homoeriodictyol 4'-O-glucuronide

Homoeriodictyol 4'-O-glucuronide

Identification

PhytoHub ID

PHUB001108

Name

Homoeriodictyol 4'-O-glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

478.406

Monoisotopic Mass

478.111126148

Chemical Formula

C₂₂H₂₂O₁₂

IUPAC Name

5-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,6-trihydroxyoxane-2-carboxylic acid

InChI Key

QUQKBXQFNGNPRT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-20-18(27)17(26)19(21(28)29)34-22(20)30/h2-6,13,17-20,22-24,26-27,30H,7H2,1H3,(H,28,29)

SMILES

COC1=C(OC2C(O)OC(C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 1.34e+00 g/l
LogS (ALOGPS): -2.55
LogP (ALOGPS): 0.61
Hydrogen Acceptors: 12
Hydrogen Donors: 6
Rotatable Bond Count: 5
Polar Surface Area: 192.44
Refractivity: 109.76479999999997
Polarizability: 46.03544726061858
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6988266422085756
pKa (strongest acidic): 2.976221009334557

External Links

No external links

Precursor Taxonomy

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

Spectra

No spectra information available

Food Sources

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

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Hesperetin		Homoeriodictyol 4'-O-glucuronide	rat	plasma (major)	C₂₂H₂₂O₁₂	478.111126148	Publications

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Showing entry for Homoeriodictyol 4'-O-glucuronide