Identification

PhytoHub ID
PHUB001427
Name
Myricetin 5-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
494.361
Monoisotopic Mass
494.06965526
Chemical Formula
C21H18O14
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
XGWJLEVLXQJUCL-JENRNSKYSA-N
InChI Identifier
InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.38e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
1.11
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
243.89999999999998
Refractivity
110.85489999999999
Polarizability
44.67253817411288
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.95484698279467
pKa (strongest acidic)
2.6660709001936493
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

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 5-O-glucuronideNot AvailableNot AvailableC21H18O14494.06965526
Back