Identification

PhytoHub ID
PHUB001395
Name
Urolithin B-3-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
388.3249
Monoisotopic Mass
388.07943211
Chemical Formula
C19H16O9
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
InChI Key
MHBWCULXQBVPQT-KSPMYQCISA-N
InChI Identifier
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/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=CC=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.56e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
0.52
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
142.75000000000003
Refractivity
90.9318
Polarizability
36.5817940721344
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279613
pKa (strongest acidic)
3.1869048816173264
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Ellagic acid Urolithin B-3-O-glucuronidehumanplasma, urineC19H16O9388.07943211 Publications
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