Identification

PhytoHub ID
PHUB001426
Name
Myricetin 3-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
494.3592
Monoisotopic Mass
494.069655284
Chemical Formula
C21H18O14
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
MBWOCQLTCWTIJE-ZUGPOPFOSA-N
InChI Identifier
InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.80e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
1.38
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
243.89999999999995
Refractivity
111.12379999999999
Polarizability
44.52357606259194
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.9550224229620197
pKa (strongest acidic)
2.5910144601555167
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Precursor Taxonomy

PrecursorFamilyClassSub-class
MyricetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
MyricetinAmerican cranberryFruit, Berries PublicationsShow
MyricetinBlack teaTeas and herbal teasShow
MyricetinBlackberryFruit, Berries PublicationsShow
MyricetinBlackcurrantFruit, BerriesShow
MyricetinBroccoliVegetables, CabbagesShow
MyricetinCommon beanPulses and beansShow
MyricetinCommon cabbageVegetables, CabbagesShow
MyricetinEuropean cranberryFruit, Berries PublicationsShow
MyricetinRed wineBeverages, AlcoholicShow
MyricetinStrawberryFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Myricetin Myricetin 3-O-glucuronideNot AvailableNot AvailableC21H18O14494.069655284
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