Summary

SMILES: O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
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
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
DeepSMILES: O=CO[C@H][C@H]C=O)O))OC=O)/C=C/cccccc6)O))O))))))))))C=O)O))))/C=C/cccccc6)O))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCCOC(=O)C=Cc1ccccc1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCCOC(O)CCC1CCCCC1
Scaffold Graph level: CC(CCCCC(C)CCC1CCCCC1)CCC1CCCCC1
Functional groups: c/C=C/C(=O)OC; CC(=O)O; cO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Tetracarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives

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Synonymous chemical names:
chicoric acid, cichoric-acid, chicoric-acid, cichoric acid

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External chemical identifiers:
CID:CID_5281764; ChEMBL:CHEMBL282731; ChEBI:CHEBI:3594; ZINC:ZINC000004098726; FDASRS:S4YY3V8YHD; SureChEMBL:SCHEMBL964775; MolPort-006-069-098

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Chemical structure download