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: (Poly)phenol metabolites
Class: Stilbene metabolites
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 Phytohub

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Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum

Showing 1 to 10 of 15 entries

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

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Food Phytochemical	Food Source	Food Source Group
Piceid (trans-)	Almond	Nuts	Publications	Show
Piceid (trans-)	Apple	Fruit, Pomes	Publications	Show
Piceid (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Garden rhubarb	Vegetables, Other vegetables	Publications	Show
Piceid (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Piceid (trans-)	Lentil coat	Pulses and beans	Publications	Show
Piceid (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Peanut	Nuts	Publications	Show

Showing 1 to 10 of 55 entries

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

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	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion
	Piceid (trans-)		trans-Resveratrol 3-O-sulfate	human	LDL, plasma, urine	host metabolism	1h-3h	0.5-2µmol/L	Not Available		Publications
	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, feces, hepatocytes, kidneys, LDL, liver, plasma, urine	host metabolism	1h-3h	5-20 µmol/L	Not Available		Publications

Showing 1 to 2 of 2 entries

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
No data available in table

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Showing entry for trans-Resveratrol 3-O-sulfate

Identification

Structure for trans-Resveratrol 3-O-sulfate

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism