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Substance Name: 1-Caffeoylquinic acid
RN: 928005-87-2
UNII: 8WO78APH4R
InChIKey: GWTUHAXUUFROTF-JUHZACGLSA-N

Molecular Formula

  • C16-H18-O9

Molecular Weight

  • 354.3092
 
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Names and Synonyms

Name of Substance

  • 1-Caffeoylquinic acid

Synonyms

  • 1-Caffeoylquinic acid
  • 1-Cqa
  • 1-o-Caffeoylquinic acid
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate)
  • Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
  • Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
  • NPLC-0528
  • trans-1-o-Caffeoylquinic acid
  • UNII-8WO78APH4R

Registry Numbers

CAS Registry Number

  • 928005-87-2

FDA UNII

  • 8WO78APH4R

System Generated Number

  • 0928005872

Structure Descriptors

InChI

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

InChIKey

GWTUHAXUUFROTF-JUHZACGLSA-N

Smiles

O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O