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Substance Name: 2-Coumaroylquinic acid
RN: 5746-55-4
UNII: 4C4BU5688G
InChIKey: BMRSEYFENKXDIS-OTCYKTEZSA-N

Note

  • Precursor of chlorogenic acid & metabolite of cinnamic acid in Cestrum Poep gii, a plant.

Molecular Formula

  • C16-H18-O8

Molecular Weight

  • 338.3102
 
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Names and Synonyms

Name of Substance

  • 2-Coumaroylquinic acid

Synonyms

  • o-Coumaroylquinic acid
  • UNII-4C4BU5688G

Systematic Name

  • Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(E)))-

Registry Numbers

CAS Registry Number

  • 5746-55-4

FDA UNII

  • 4C4BU5688G

System Generated Number

  • 0005746554

Structure Descriptors

InChI

1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1

InChIKey

BMRSEYFENKXDIS-OTCYKTEZSA-N

Smiles

O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(=O)O