PhytoHub: Showing entry for trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide

trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide

Identification

PhytoHub ID

PHUB001531

Name

trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

580.495

Monoisotopic Mass

580.142820202

Chemical Formula

C₂₆H₂₈O₁₅

IUPAC Name

6-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

ZUHUOLQQDUSSHQ-DAFODLJHSA-N

InChI Identifier

InChI=1S/C26H28O15/c27-11-5-2-9(3-6-11)1-4-10-7-12(39-26-20(34)16(30)19(33)23(41-26)25(37)38)8-13(28)14(10)21-17(31)15(29)18(32)22(40-21)24(35)36/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+

SMILES

OC1C(OC2=CC(O)=C(C3OC(C(O)C(O)C3O)C(O)=O)C(\C=C\C3=CC=C(O)C=C3)=C2)OC(C(O)C1O)C(O)=O

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 2.14e+00 g/l
LogS (ALOGPS): -2.43
LogP (ALOGPS): 0.47
Hydrogen Acceptors: 15
Hydrogen Donors: 10
Rotatable Bond Count: 7
Polar Surface Area: 264.12999999999994
Refractivity: 132.453
Polarizability: 55.054798039108576
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.7319986497535007
pKa (strongest acidic): 2.750966006615516

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Piceid (trans-)	Polyphenols	Stilbenes	Not Available	Show Precursor

Spectra

No spectra information available

Food Sources

Precursor	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
Piceid (trans-)	Pistachio	Nuts	Publications	Show
Piceid (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Piceid (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Strawberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Piceid (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	White wine	Beverages, Alcoholic	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Piceid (trans-)		trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide	human	plasma, urine	C₂₆H₂₈O₁₅	580.142820202	Publications

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Showing entry for trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide