Identification

PhytoHub ID
PHUB000585
Name
Chlorogenic acid
Synonyms
  • 5-Caffeoylquinic acid
CAS Number
Not Available
Average Mass
354.3087
Monoisotopic Mass
354.095082174
Chemical Formula
C16H18O9
IUPAC Name
chlorogenic acid
InChI Key
CWVRJTMFETXNAD-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
SMILES
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.44e+00 g/l
LogS (ALOGPS)
-2.01
LogP (ALOGPS)
0.17
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
164.75
Refractivity
83.2347
Polarizability
33.57264313743086
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231823980915407
pKa (strongest acidic)
3.3338531471838464
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

Record IDSourceDescriptionView
FIO00618MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00619MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00620MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00621MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00622MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00623MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00624MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00625MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00626MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00627MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
KO000466MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000467MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000468MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000469MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000470MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO002577MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002578MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002579MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002580MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002581MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO008922MassBankLC-ESI-IT Spectrum - 0.80, unspecifiedView Spectra
KO008923MassBankLC-ESI-IT Spectrum - 0.80/0.50, unspecifiedView Spectra
OUF00135MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00136MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB005541MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006181MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006182MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PS063601ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS063602ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS063603ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS063604ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS063605ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS063607ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS063608ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS063609ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS063610ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS063611ReSpectN/A Spectrum - 50, [M-H]-View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
ApricotFruit, Drupes PublicationsShow
BlackberryFruit, Berries PublicationsShow
BlueberryFruit, Berries PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Cherry tomatoVegetables, Fruit vegetables PublicationsShow
CiderBeverages, Alcoholic PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
European cranberryFruit, Berries PublicationsShow
European plumFruit, Drupes PublicationsShow
Green teaTeas and herbal teas PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
PeachFruit, Drupes PublicationsShow
PearFruit, Pomes PublicationsShow
PotatoVegetables, Tubers PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
StrawberryFruit, Berries PublicationsShow
Sweet cherryFruit, Drupes PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
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