PhytoHub: Showing entry for 4′-Methoxyphenylacetic acid-3′-sulfate

4′-Methoxyphenylacetic acid-3′-sulfate

Identification

PhytoHub ID

PHUB002229

Name

4′-Methoxyphenylacetic acid-3′-sulfate

Systematic Name

4′-Methoxyphenylacetic acid-3′-sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

262.23

Monoisotopic Mass

262.014723836

Chemical Formula

C₉H₁₀O₇S

IUPAC Name

2-[4-methoxy-3-(sulfooxy)phenyl]acetic acid

InChI Key

COVLBNYCVONHJL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O7S/c1-15-7-3-2-6(5-9(10)11)4-8(7)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

SMILES

COC1=CC=C(CC(O)=O)C=C1OS(O)(=O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.42e+00 g/l
LogS (ALOGPS): -2.27
LogP (ALOGPS): -0.74
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 110.13000000000001
Refractivity: 55.80150000000001
Polarizability: 22.91272637574632
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -4.917611822110797
pKa (strongest acidic): -2.246507433531166
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Orange flavanones	Polyphenols	Flavonoids	Flavanones	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Tyrosol	Polyphenols	Phenolic acids	Miscellaneous phenolic acids	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Tyrosol	Beer	Beverages, Alcoholic		Show
Tyrosol	Olive oil	Fats and oils		Show
Tyrosol	Olive, black	Fruit, Drupes	Publications	Show
Tyrosol	Olive, green	Fruit, Drupes	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
Orange flavanones	4′-Methoxyphenylacetic acid-3′-sulfate	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836	Detailed Intervention Studies
Black tea Flavan-3-ols	4′-Methoxyphenylacetic acid-3′-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	<1%	C₉H₁₀O₇S	262.014723836	Detailed Intervention Studies	Publications
Tyrosol	4′-Methoxyphenylacetic acid-3′-sulfate	human	plasma	host metabolism	Not Available	2-5µmol/L	Not Available	C₉H₁₀O₇S	262.014723836	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4′-Methoxyphenylacetic acid-3′-sulfate