PhytoHub: Showing entry for Genistein-7-O-glucuronide-4'-sulfate

Genistein-7-O-glucuronide-4'-sulfate

Identification

PhytoHub ID

PHUB002126

Name

Genistein-7-O-glucuronide-4'-sulfate

Systematic Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

525.41

Monoisotopic Mass

525.034449981

Chemical Formula

C₂₁H₁₇O₁₄S

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate

InChI Key

KYWPDPYIBFQJOX-ZFORQUDYSA-M

InChI Identifier

InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/p-1/t16-,17-,18+,19-,21+/m0/s1

SMILES

[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.15e+00 g/l
LogS (ALOGPS): -2.24
LogP (ALOGPS): 0.41
Hydrogen Acceptors: 13
Hydrogen Donors: 5
Rotatable Bond Count: 6
Polar Surface Area: 229.40999999999994
Refractivity: 124.52360000000003
Polarizability: 47.2325711245429
Formal Charge: -1
Physiological Charge: -3
pKa (strongest basic): -3.686826778068561
pKa (strongest acidic): -2.4968952797733346
Number of Rings: 4
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: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Genistin	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical
Genistein	Polyphenols	Flavonoids	Isoflavones	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
	Genistein	Chickpea	Pulses and beans		Show
	Genistein	Red clover	Pulses and beans	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
	Genistin		Genistein-7-O-glucuronide-4'-sulfate	human	plasma	host metabolism	3h-5h	Not Available	Not Available	C₂₁H₁₇O₁₄S	525.034449981		Publications
	Genistein		Genistein-7-O-glucuronide-4'-sulfate	human	plasma	host metabolism	3h-5h	50-200 nmol/L	Not Available	C₂₁H₁₇O₁₄S	525.034449981		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Genistein-7-O-glucuronide-4'-sulfate