metabolite

Showing entry for Urolithin A-8-O-glucuronide

Identification

PhytoHub ID
PHUB001393
Name
Urolithin A-8-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
404.3243
Monoisotopic Mass
404.074346732
Chemical Formula
C19H16O10
IUPAC Name
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
InChI Key
KXBXNRJGUDTJQS-FDQIELQPSA-N
InChI Identifier
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.87e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
0.56
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
162.98
Refractivity
92.9127
Polarizability
37.86787506785516
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279613
pKa (strongest acidic)
3.190167948661028
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ellagic acid Urolithin A-8-O-glucuronidehumanplasma, urineC19H16O10404.074346732 Publications
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