PhytoHub: Showing entry for trans-Resveratrol 3-O-sulfate

trans-Resveratrol 3-O-sulfate

Identification

PhytoHub ID

PHUB001412

Name

trans-Resveratrol 3-O-sulfate

Systematic Name

Not Available

Synonyms

Resveratrol 3'-sulfate
Resveratrol 3'-sulfuric acid
Resveratrol 3'-sulphate
Resveratrol 3'-sulphuric acid
trans-Resveratrol 3'-sulfuric acid
trans-Resveratrol 3'-sulphate
trans-Resveratrol 3'-sulphuric acid
trans-Resveratrol-3-O-β-sulfate
trans-Resveratrol-3-sulfate

CAS Number

Not Available

Average Mass

308.3

Monoisotopic Mass

308.03545928

Chemical Formula

C₁₄H₁₂O₆S

IUPAC Name

{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

InChI Key

DULQFFCIVGYOFH-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+

SMILES

OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.44e-01 g/l
LogS (ALOGPS): -3.33
LogP (ALOGPS): 0.65
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 4
Polar Surface Area: 104.05999999999999
Refractivity: 77.4473
Polarizability: 29.98596487891442
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.450100726141477
pKa (strongest acidic): -2.1264615042099537
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 84040
PubChem: 25113755
MetaboLights: MTBLC84040
PeakForestCompound: 000861

Taxonomy as Metabolite

Family: Polyphenols
Class: Stilbenes
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Resveratrol (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical
Piceid (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Stilbenes
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Stilbenes
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations: ["organic sulfate", "stilbenol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "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
Piceid (trans-)	Almond	Nuts	Publications	Show
Piceid (trans-)	Apple	Fruit, Pomes	Publications	Show
Resveratrol (trans-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Bilberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Black tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Blueberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Camomile tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Ceylon tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Coffee	Coffee and coffee products	Publications	Show
Resveratrol (trans-)	Cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Cranberry juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Deerberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Dessert wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	European cranberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Garden rhubarb	Vegetables, Other vegetables	Publications	Show
Resveratrol (trans-)	Green tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Piceid (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Piceid (trans-)	Lentil coat	Pulses and beans	Publications	Show
Resveratrol (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Mulberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Partridge berry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Peach juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Peanut	Nuts	Publications	Show
Piceid (trans-)	Peanut	Nuts	Publications	Show
Resveratrol (trans-)	Pistachio	Nuts	Publications	Show
Piceid (trans-)	Pistachio	Nuts	Publications	Show
Resveratrol (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Piceid (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Resveratrol (trans-)	Red champagne	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Red tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine grape	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Sparkleberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Strawberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Tilia tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Piceid (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Resveratrol (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	White wine grape	Fruit, Berries	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
	Resveratrol (trans-)		trans-Resveratrol 3-O-sulfate	B. bassiana - ATCC 9480 (in vitro) human in vitro (human) in vitro (rat) mouse P. chrysogenium - ATCC 9480 (in vitro) rat wolf	adipose tissue, colorectal tissue, faeces, hepatocytes, kidneys, LDL, liver, plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₆S	308.03545928		Publications
	Piceid (trans-)		trans-Resveratrol 3-O-sulfate	human	LDL, plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₆S	308.03545928		Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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Showing entry for trans-Resveratrol 3-O-sulfate