3,4-di-O-caffeoylquinic acid

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 18
Total Number of Articles : 8
PubChem 3802778
Molecular Formula

C25H24O12

SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)

synonyms
  • Isochlorogenic acid b
  • Isochlorogenic acid C
  • 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Click to show/hide the synonyms
Properties
Property Value
MW 516.4 g/mol
HBD 7
HBA 12
Rotatable Bond Count 9
Exact Mass 516.12677620 g/mol
Monoisotopic Mass 516.12677620 g/mol
Heavy Atom Count 37
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 887
xlogp 1.5
Topological Polar Surface Area 211