Identification

PhytoHub ID
PHUB001397
Name
Urolithin C-3-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
420.326
Monoisotopic Mass
420.069261335
Chemical Formula
C19H16O11
IUPAC Name
(2S,3S,4S,5R,6S)-6-({8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
DDAQYQCCOWZGDO-KSPMYQCISA-N
InChI Identifier
InChI=1S/C19H16O11/c20-10-4-8-7-2-1-6(3-12(7)29-18(27)9(8)5-11(10)21)28-19-15(24)13(22)14(23)16(30-19)17(25)26/h1-5,13-16,19-24H,(H,25,26)/t13-,14-,15+,16-,19+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O)C(O)=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.97e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
0.60
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
183.21
Refractivity
94.89359999999998
Polarizability
38.638739138754616
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279613
pKa (strongest acidic)
3.18711962945507
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ellagic acid Urolithin C-3-O-glucuronidehumanplasma, urineC19H16O11420.069261335 Publications
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