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Substance Name: Isochlorogenic acid
RN: 534-61-2
UNII: 178AQM8R56
InChIKey: CWVRJTMFETXNAD-BMNNCGMMSA-N

Molecular Formula

  • C16-H18-O9

Molecular Weight

  • 354.309
 
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Names and Synonyms

Name of Substance

  • Isochlorogenic acid

Synonyms

  • EINECS 208-603-2
  • Isochlorogenic acid
  • NSC 407297
  • UNII-178AQM8R56

Systematic Name

  • (1S-(1alpha,3beta,4beta,5alpha))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

Registry Numbers

CAS Registry Number

  • 534-61-2

FDA UNII

  • 178AQM8R56

System Generated Number

  • 0000534612

Structure Descriptors

InChI

1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1

InChIKey

CWVRJTMFETXNAD-BMNNCGMMSA-N

Smiles

C1[C@@H](OC(\C=C\c2cc(O)c(cc2)O)=O)[C@H]([C@@H](C[C@]1(C(=O)O)O)O)O