precursor

Showing entry for Myricetin

Identification

PhytoHub ID
PHUB000694
Name
Myricetin
Systematic Name
Not Available
Synonyms
  • 3,5,7,3',4',5'-Hexahydroxyflavone
CAS Number
Not Available
Average Mass
318.237
Monoisotopic Mass
318.037567282
Chemical Formula
C15H10O8
IUPAC Name
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
IKMDFBPHZNJCSN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
SMILES
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.01e-01 g/l
LogS (ALOGPS)
-3.02
LogP (ALOGPS)
1.66
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
147.68
Refractivity
78.84309999999999
Polarizability
29.454028736369203
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.050760199655587
pKa (strongest acidic)
6.37283944754045
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
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
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "hexahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone", "Pyrogallol derivative", "Vinylogous acid"]

PeakForest Spectra ( Experimental Spectra from Phytohub Collaborators )

Record IDSourceDescriptionView
PFs000001PeakForestMyricetin; LC-ESI-QTOF Bruker; MS; POSITIVE; View Spectra

Spectra from Online Resources

Record IDSourceDescriptionView
BML81720MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81721MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00185MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00186MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00187MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00188MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00189MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00190MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00191MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00192MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00193MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00194MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
OUF00360MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR040037MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040038MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040039MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040040MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PS040601ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS040602ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS040603ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS040604ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS040607ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS040608ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS040609ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS040610ReSpectN/A Spectrum - 40, [M-H]-View Spectra
TY000149MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000150MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
Black teaTeas and herbal teasShow
BlackberryFruit, Berries PublicationsShow
BlackcurrantFruit, BerriesShow
BroccoliVegetables, CabbagesShow
Common beanPulses and beansShow
Common cabbageVegetables, CabbagesShow
European cranberryFruit, Berries PublicationsShow
Red wineBeverages, AlcoholicShow
StrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Myricetin Myricetin 3-O-glucuronideNot AvailableNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC21H18O14494.06965526
Myricetin Myricetin 5-O-glucuronideNot AvailableNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC21H18O14494.06965526
Myricetin Myricetin 7-O-glucuronideNot AvailableNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC21H18O14494.06965526
Cranberry flavonols Myricetinhumanplasma, urineunknownNot AvailableNot AvailableNot AvailableC15H10O8318.037567282 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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