3,5-dicaffeoylquinic acid

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 37
Total Number of Articles : 23
PubChem 6474310
Molecular Formula

C25H24O12

SMILES

C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1

synonyms
  • Isochlorogenic acid A
  • 3,5-Dicaffeoylquinic acid
  • 2450-53-5
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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 2
Covalent Unit Count 1
Complexity 825
xlogp 1.5
Topological Polar Surface Area 211