Identification

PhytoHub ID
PHUB000380
Name
Hesperetin
Synonyms
  • 4'-Methyleriodictyol
  • 5,7,3'-Trihydroxy-4'-methoxyflavanone
CAS Number
Not Available
Average Mass
302.282
Monoisotopic Mass
302.079038171
Chemical Formula
C16H14O6
IUPAC Name
hesperetine
InChI Key
AIONOLUJZLIMTK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
SMILES
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
1.38e-01 g/l
LogS (ALOGPS)
-3.34
LogP (ALOGPS)
2.52
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
96.22000000000001
Refractivity
77.75300000000001
Polarizability
30.316274932427667
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.618662915893278
pKa (strongest acidic)
7.8617015285745655
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
BML00282MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00291MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00300MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00307MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00311MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00315MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81380MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81381MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00130MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00131MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00132MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00133MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00134MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00135MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00136MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00137MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00138MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00139MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
PR100772MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS078001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS078002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS078003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS078004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS078005ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS078007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS078008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS078009ReSpectN/A Spectrum - 30, [M-H]-View Spectra

Food Sources

NameGroup
LemonFruit, CitrusShow
LimeFruit, CitrusShow
Orange juiceBeverages, Non-alcoholicShow
Sweet orangeFruit, CitrusShow
PrecursorFood SourceFood Source Group
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
EriocitrinLemonFruit, Citrus PublicationsShow
EriocitrinLimeFruit, Citrus PublicationsShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Hesperetin Eriodictyolin vitro (pig)Not AvailableC15H12O6288.063388106 Publications
Hesperetin 3-(3'-Hydroxyphenyl)propionic acidin vitro (pig)Not AvailableC9H10O3166.062994186 Publications
Hesperetin Hesperetin 3',7-O-diglucuronidehumanurineC28H30O18654.143214126 Publications
Hesperetin Hesperetin 3'-O-glucuronidehuman ratplasma (major), urine (major)C22H22O12478.111126148 Publications
Hesperetin Hesperetin 3'-O-sulfatehumanurineC16H14O9S382.035852736 Publications
Hesperetin Hesperetin 5,7-O-diglucuronidehumanurineC28H30O18654.143214126 Publications
Hesperetin Hesperetin 7-O-glucuronidehumanplasma (major), urine (minor)C22H22O12478.111126148 Publications
Hesperetin Hesperetin sulfoglucuronidehumanurine (major)C22H22O15S558.4722484 Publications
Hesperetin Homoeriodictyolratplasma (minor)C16H14O6302.07903818 Publications
Hesperetin Homoeriodictyol 4'-O-glucuronideratplasma (major)C22H22O12478.111126148 Publications
Hesperetin Homoeriodictyol 7-O-glucuronideratplasmaC22H22O12478.111126148 Publications
Hesperetin Homoeriodictyol O-sulfateratplasma, urineC16H14O9S382.3463889 Publications
Hesperetin Phloroglucinolin vitro (pig)Not AvailableC6H6O3126.031694058 Publications
Hesperetin 4-Hydroxyhippuric acidhumanplasma, urineC9H9NO4195.053157781 Publications
Hesperetin Dihydroisoferulic acidhumanplasma, urineC10H12O4196.073558866 Publications
Hesperetin Dihydroisoferulic acid-3'-O-glucuronidehumanplasma, urineC15H18O10358.08999678 Publications
Eriocitrin HesperetinraturineC16H14O6302.079038171 Publications
Hesperidin Hesperetinhumanplasma, urineC16H14O6302.079038171
Orange flavanones HesperetinhumanurineC16H14O6302.079038171 Publications
Eriodictyol Hesperetinratplasma, urineC16H14O6302.079038171 Publications
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