Identification

PhytoHub ID
PHUB000699
Name
Myricitrin
Systematic Name
Not Available
Synonyms
  • Myricetin 3-O-rhamnoside
CAS Number
Not Available
Average Mass
464.379
Monoisotopic Mass
464.095476084
Chemical Formula
C21H20O12
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
DCYOADKBABEMIQ-OWMUPTOHSA-N
InChI Identifier
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
SMILES
C[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

Calculated Properties

Solubility (ALOGPS)
2.43e+00 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
1.18
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
206.6
Refractivity
109.71269999999998
Polarizability
43.614360236180914
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122004081725936
pKa (strongest acidic)
6.367302617798704
Number of Rings
4
Rule of Five
No
Bioavailability
No
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
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", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "alpha-L-rhamnoside", "flavonols", "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", "Pyran", "Pyranone", "Pyrogallol derivative", "Secondary alcohol", "Vinylogous acid"]

Spectra from Online Resources

Record IDSourceDescriptionView
FIO00150MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00151MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00152MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00153MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00154MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00155MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00156MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00157MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00158MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00159MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00160MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00161MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00162MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00163MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00164MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00165MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00166MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00167MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00168MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00169MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00195MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00196MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00197MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00198MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00199MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00200MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00201MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00202MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00203MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00204MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
PR040142MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040143MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040144MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040145MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040146MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040147MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040148MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M+Na]+View Spectra
PR040173MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040174MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040175MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040176MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040177MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040178MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040179MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR040180MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M+Na]+View Spectra
PR040181MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040182MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040183MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040184MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040185MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040186MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040187MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H-C6H10O5]+View Spectra
PR040188MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR100248MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100253MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100254MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100670MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100676MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100677MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100948MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100973MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101012MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101027MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS042701ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS042702ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS042703ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS042704ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS042705ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS042707ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS042708ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS042709ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS042710ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS042711ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS042712ReSpectN/A Spectrum - 60, [M-H]-View Spectra
PS092901ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS092902ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS092903ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS092904ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS092907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS092908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS092909ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS092910ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS092911ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS092912ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000151MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000168MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000169MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000218MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000219MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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