Identification

PhytoHub ID
PHUB000537
Name
4-O-Caffeoylquinic acid
Systematic Name
Synonyms
  • 4-Caffeoylquinic acid
  • Cryptochlorogenic acid
CAS Number
Not Available
Average Mass
354.311
Monoisotopic Mass
354.09508216
Chemical Formula
C16H18O9
IUPAC Name
4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid
InChI Key
GYFFKZTYYAFCTR-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+
SMILES
OC1CC(O)(CC(O)C1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.12e+00 g/l
LogS (ALOGPS)
-2.06
LogP (ALOGPS)
0.17
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
164.74999999999997
Refractivity
83.23469999999999
Polarizability
33.763246866548755
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2461604273068843
pKa (strongest acidic)
3.3907295079782185

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Black teaTeas and herbal teas PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
Globe artichokeVegetables, Other vegetables PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Metabolism

No metabolism information available

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