PhytoHub: Showing entry for Quercetin 3,4'-O-diglucoside

Quercetin 3,4'-O-diglucoside

Identification

PhytoHub ID

PHUB000703

Name

Quercetin 3,4'-O-diglucoside

Systematic Name

Not Available

Synonyms

Quercetin 3,4'-di-O-beta-D-glucopyranoside
quercetin 3,4'-di-O-β-D-glucoside
Quercetin 3,4'-diglucoside

CAS Number

29125-80-2

Average Mass

626.52

Monoisotopic Mass

626.148299506

Chemical Formula

C₂₇H₃₀O₁₇

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

InChI Key

RPVIQWDFJPYNJM-GOZNNCQSNA-N

InChI Identifier

 	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

SMILES

C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.59e+00 g/l
LogS (ALOGPS): -2.13
LogP (ALOGPS): -0.80
Hydrogen Acceptors: 17
Hydrogen Donors: 11
Rotatable Bond Count: 7
Polar Surface Area: 285.75
Refractivity: 141.41989999999996
Polarizability: 59.14167687002092
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6483953952505517
pKa (strongest acidic): 6.374776309460325
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

PubChem: 5320835
ChEBI: 131498
MetaboLights: MTBLC131498
Phenol-Explorer: 307

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavonols

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Onion	Vegetables, Onion-family	Publications	Show
	red onion	Vegetables, Onion-family	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
Quercetin 3,4'-O-diglucoside	Isorhamnetin 3-O-glucuronide	human	plasma	Not Available	Not Available	Not Available	Not Available	C₂₂H₂₀O₁₃	492.090390704	Publications
Quercetin 3,4'-O-diglucoside	Quercetin 3-O-glucuronide	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₂₁H₁₈O₁₃	478.07474064	Publications
Quercetin 3,4'-O-diglucoside	Quercetin 3'-O-glucuronide	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₂₁H₁₈O₁₃	478.07474064	Publications
Quercetin 3,4'-O-diglucoside	Quercetin diglucuronide	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₂₇H₂₆O₁₉		Publications
Quercetin 3,4'-O-diglucoside	Quercetin sulfo-glucuronide	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₂₁H₁₈O₁₆S		Publications
Quercetin 3,4'-O-diglucoside	Quercetin 3'-O-sulfate	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₅H₁₀O₁₀S	381.999467696	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Quercetin 3,4'-O-diglucoside