Identification

PhytoHub ID
PHUB000696
Name
Myricetin 3-O-galactoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
480.3757
Monoisotopic Mass
480.090390726
Chemical Formula
C21H20O13
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one
InChI Key
FOHXFLPXBUAOJM-MGMURXEASA-N
InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.31e+00 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
0.49
Hydrogen Acceptors
13
Hydrogen Donors
9
Rotatable Bond Count
4
Polar Surface Area
226.82999999999996
Refractivity
111.25639999999999
Polarizability
44.22427537673804
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.648395395250552
pKa (strongest acidic)
6.367302414620619
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
PR100972MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101026MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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