precursor

Showing entry for Myricetin 3-O-arabinoside

Identification

PhytoHub ID
PHUB000695
Name
Myricetin 3-O-arabinoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
450.352
Monoisotopic Mass
450.07982602
Chemical Formula
C20H18O12
IUPAC Name
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
OXJKSVCEIOYZQL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2
SMILES
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.68e+00 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
0.65
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
105.29389999999997
Polarizability
41.58388459377766
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.981152416465515
pKa (strongest acidic)
6.367302500273735
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cranberry flavonols Myricetin 3-O-arabinosidehumanurineunknown1h-3hNot AvailableNot AvailableC20H18O12450.07982602 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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