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

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
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Piceid (trans-)PolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Piceid (trans-) trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronidehumanplasma, urine Publications
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