Identification

PhytoHub ID
PHUB000261
Name
(+)-Catechin
Systematic Name
Not Available
Synonyms
  • (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
  • 3,5,7,3',4'-Pentahydroxyflavane
  • catechuic acid
  • Cianidanol
CAS Number
154-23-4
Average Mass
290.271
Monoisotopic Mass
290.079038171
Chemical Formula
C15H14O6
IUPAC Name
(+)-catechol
InChI Key
PFTAWBLQPZVEMU-UYWMCZCJNA-N
InChI Identifier
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/s2
SMILES
O[[email protected]]1CC2=C(O)C=C(O)C=C2O[[email protected]@H]1C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.45e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
1.02
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
110.38000000000001
Refractivity
73.99969999999999
Polarizability
28.523855267889235
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2897193322428566
pKa (strongest acidic)
9.004573813837975
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
BML00626MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00630MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00634MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80050MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML80051MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000088MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000089MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000090MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000091MassBankLC-ESI-ITFT Spectrum - 70eV, unspecifiedView Spectra
CE000092MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
FIO00067MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00068MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00069MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00070MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00071MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00072MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00073MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00074MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00075MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00076MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
OUF00223MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB001329MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB001330MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB001331MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB001332MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB001337MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB001338MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB001339MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB001340MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB002429MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB002430MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB002431MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB002432MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PB006281MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006301MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006302MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PR100262MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100263MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100264MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100687MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100688MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100689MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
ApricotFruit, Drupes PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
Broad beanPulses and beans PublicationsShow
ChocolateCocoa and cocoa products PublicationsShow
CocoaCocoa and cocoa products PublicationsShow
European plumFruit, Drupes PublicationsShow
Green teaTeas and herbal teas PublicationsShow
PeachFruit, Drupes PublicationsShow
PearFruit, Pomes PublicationsShow
Pecan nutNuts PublicationsShow
Red wineBeverages, Alcoholic PublicationsShow
StrawberryFruit, Berries PublicationsShow
Sweet cherryFruit, Drupes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
(+)-Catechin 4'-Hydroxyphenylacetic acidhumanNot Availablegut microbiota metaboliteC8H8O3152.047344118 Publications
(+)-Catechin 5-(3',4'-dihydroxyphenyl)-gamma-valerolactonehumanNot Availablegut microbiota metaboliteC11H12O4208.073558866 Publications
(+)-Catechin 5-(3',4'-dihydroxyphenyl)valeric acidhumanNot Availablegut microbiota metaboliteC11H14O4210.089208931 Publications
(+)-Catechin 5-(4’-hydroxyphenyl)-gamma-valerolactonehumanNot Availablegut microbiota metaboliteC11H12O3192.078644246 Publications
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