Identification

PhytoHub ID
PHUB000865
Name
Apigenin 7-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
432.381
Monoisotopic Mass
432.105646844
Chemical Formula
C21H20O10
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
KMOUJOKENFFTPU-QNDFHXLGSA-N
InChI Identifier
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
9.71e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
0.68
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
166.14
Refractivity
105.0583
Polarizability
42.1006990104198
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.981092343758667
pKa (strongest acidic)
7.297639893816179
Number of Rings
4
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
Flavones

Spectra from Online Resources

Record IDSourceDescriptionView
PR040063MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040064MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [2M-H]-View Spectra
PR040065MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040066MassBankLC-ESI-QTOF Spectrum - 30 eV, [2M-H]-View Spectra
PR040067MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040068MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PR100235MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100649MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
TY000185MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000186MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000187MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000212MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Globe artichokeVegetables, Other vegetables PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Roman camomileHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Apigenin 7-O-glucoside ApigeninhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC15H10O5270.052823422

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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