Identification

PhytoHub ID
PHUB000666
Name
Isorhamnetin 3-O-glucuronide
Synonyms
Not Available
CAS Number
36687-76-0
Average Mass
492.3864
Monoisotopic Mass
492.090390726
Chemical Formula
C22H20O13
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
VVZWHOMBDMMRSC-NTKSAMNMSA-N
InChI Identifier
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
1.71e+00 g/l
LogS (ALOGPS)
-2.46
LogP (ALOGPS)
1.40
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
212.67
Refractivity
113.62519999999998
Polarizability
45.4190874489144
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868297480420704
pKa (strongest acidic)
2.647099411185527
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Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 3,4'-O-diglucosidePolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

Record IDSourceDescriptionView
PM007426ReSpectN/A Spectrum - 35V, [M-H]-View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Isorhamnetin 3-O-glucuronidehumanplasma, urineC22H20O13492.090390726 Publications
Quercetin 3,4'-O-diglucoside Isorhamnetin 3-O-glucuronidehumanplasmaC22H20O13492.090390726 Publications
Quercetin 4'-O-glucoside Isorhamnetin 3-O-glucuronidehumanplasmaC22H20O13492.090390726 Publications
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