precursor

Showing entry for Myricetin 3-O-galactoside

Identification

PhytoHub ID
PHUB000696
Name
Myricetin 3-O-galactoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
480.378
Monoisotopic Mass
480.090390704
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)-4H-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=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure
Similar Structures

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
226.82999999999998
Refractivity
111.2564
Polarizability
44.35459433060508
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953952505526
pKa (strongest acidic)
6.367302414620619
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["beta-D-galactoside", "glycosyloxyflavone", "monosaccharide derivative", "pentahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Pyrogallol derivative", "Secondary alcohol", "Vinylogous acid"]

Spectra from Online Resources

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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cranberry flavonols Myricetin 3-O-galactosidehumanurineunknown1h-3hNot AvailableNot AvailableC21H20O13480.090390704 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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