5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide

Identification

PhytoHub ID
PHUB001754
Name
5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.337
Monoisotopic Mass
384.105646844
Chemical Formula
C17H20O10
IUPAC Name
Not Available
InChI Key
OTBJYBQGMPICIK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)
SMILES
OC1C(O)C(OC2=CC=C(CC3CCC(=O)O3)C=C2O)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
162.98000000000002
Refractivity
85.3195
Polarizability
36.047272335861216
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279752750155
pKa (strongest acidic)
3.0598960355045133
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronideraturineC17H20O10384.105646844 Publications
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