PhytoHub: Showing entry for Isovanillic acid-3-O-sulfate

Isovanillic acid-3-O-sulfate

Identification

PhytoHub ID

PHUB001278

Name

Isovanillic acid-3-O-sulfate

Systematic Name

4-methoxybenzoic acid-3-sulfate

Synonyms

4-Methoxybenzoic acid-3-sulfate
Isovanillic acid-3-sulfate

CAS Number

Not Available

Average Mass

248.21

Monoisotopic Mass

247.999073772

Chemical Formula

C₈H₈O₇S

IUPAC Name

4-methoxy-3-(sulfooxy)benzoic acid

InChI Key

VSFFJSSUGMYRMP-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

SMILES

COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.13e+00 g/l
LogS (ALOGPS): -2.07
LogP (ALOGPS): -0.73
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 4
Polar Surface Area: 110.13
Refractivity: 51.7501
Polarizability: 21.03922975456609
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -4.9398952684319335
pKa (strongest acidic): -2.5612623605674067
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: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Cyanidin 3-O-glucoside	Polyphenols	Flavonoids	Anthocyanins	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: P-methoxybenzoic acids and derivatives
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

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
Cyanidin 3-O-glucoside	Blackberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Blackcurrant	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Elderberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	European plum	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Cyanidin 3-O-glucoside	Olive, black	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Peach	Fruit, Drupes	Publications	Show
Cyanidin 3-O-glucoside	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Cyanidin 3-O-glucoside	Red raspberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Strawberry	Fruit, Berries	Publications	Show
Cyanidin 3-O-glucoside	Sweet cherry	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
	Cyanidin 3-O-glucoside		Isovanillic acid-3-O-sulfate	human	feces, serum, urine	Not Available	Not Available	Not Available	Not Available	C₈H₈O₇S	247.999073772		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Isovanillic acid-3-O-sulfate