Met008681: Chicoric acid
Metabolite Information
Name
Chicoric acid
IUPAC Name
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Molecular Formula
C22H18O12
Molecular Weight
474.4
Exact Mass
474.079826
SMILES
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O
InChIKey
YDDGKXBLOXEEMN-IABMMNSOSA-N
InChI
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic acids and derivatives
Class:
Carboxylic acids and derivatives
Subclass:
Tetracarboxylic acids and derivatives
Crops containing this metabolite
lettuce
Metabolite Spectrum Accession Label