PhytoHub: Showing entry for 3,5-dihydroxyphenylethanol sulfate

3,5-dihydroxyphenylethanol sulfate

Identification

PhytoHub ID

PHUB002906

Name

3,5-dihydroxyphenylethanol sulfate

Systematic Name

1-(3,5-dihydroxyphenyl)ethyl hydrogen sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

234.23

Monoisotopic Mass

234.01980921

Chemical Formula

C₈H₁₀O₆S

IUPAC Name

[1-(3,5-dihydroxyphenyl)ethoxy]sulfonic acid

InChI Key

XNDWVDBWTFTAHQ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H10O6S/c1-5(14-15(11,12)13)6-2-7(9)4-8(10)3-6/h2-5,9-10H,1H3,(H,11,12,13)

SMILES

CC(C1=CC(=CC(=C1)O)O)OS(=O)(=O)O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 104.06
Refractivity: 51.24630000000002
Polarizability: 21.094655941736228
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.677619193678538
pKa (strongest acidic): -2.093448996073329
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/129883851

Taxonomy as Metabolite

Family: Miscellaneous phytochemical metabolites
Class: Alkylresorcinol metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
3-(3,5-Dihydroxyphenyl)propanoic acid	Polyphenols	Alkylresorcinols	Not Available	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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
	3-(3,5-Dihydroxyphenyl)propanoic acid		3,5-dihydroxyphenylethanol sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₈H₁₀O₆S	234.01980921		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3,5-dihydroxyphenylethanol sulfate