5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide

Identification

PhytoHub ID
PHUB001745
Name
5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
402.352
Monoisotopic Mass
402.116211528
Chemical Formula
C17H22O11
IUPAC Name
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
LLKUARGHNZMSRT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)
SMILES
OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.85e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
-0.45
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
194.20999999999998
Refractivity
88.81169999999999
Polarizability
38.398857137184024
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-2.7413075503390587
pKa (strongest acidic)
3.018325006282751
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronideratplasma, urineC17H22O11402.116211528 Publications
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