metabolite

Showing entry for Naringenin 4'-O-glucuronide

Identification

PhytoHub ID
PHUB001113
Name
Naringenin 4'-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
DFIUUCDSSKATFP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)
SMILES
OC1C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.48e+00 g/l
LogS (ALOGPS)
-2.48
LogP (ALOGPS)
0.73
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
183.20999999999998
Refractivity
103.30159999999998
Polarizability
42.98748309580358
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267613771284
pKa (strongest acidic)
3.21362575295671
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Precursor Taxonomy

PrecursorFamilyClassSub-class
NaringeninPolyphenolsFlavonoidsFlavanonesShow Precursor
PruninPolyphenolsFlavonoidsFlavanonesShow Precursor
NaringinPolyphenolsFlavonoidsFlavanonesShow Precursor
NarirutinPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Naringenin Naringenin 4'-O-glucuronidehumanplasma (major), urine (major)C21H20O11448.100561464 Publications
Prunin Naringenin 4'-O-glucuronidehumanplasma (major), urine (major)C21H20O11448.100561464 Publications
Naringin Naringenin 4'-O-glucuronidehumanurineC21H20O11448.100561464 Publications
Narirutin Naringenin 4'-O-glucuronidehuman ratplasma (major), urine (major)C21H20O11448.100561464 Publications
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