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(-)-5-Caffeoyl quinic acid

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(-)-5-Caffeoyl quinic acid Basic information

Product Name:
(-)-5-Caffeoyl quinic acid
Synonyms:
  • (1S)-1β,3β,4β-Trihydroxy-5α-[(E)-3-(3,4-dihydroxyphenyl)acryloyloxy]cyclohexane-1-carboxylic acid
  • (1S)-5α-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1β,3β,4β-trihydroxycyclohexanecarboxylic acid
  • (E)-3-(3,4-Dihydroxyphenyl)acrylic acid [(1R)-2α,3α,5-trihydroxy-5β-carboxycyclohexane-1β-yl] ester
  • 1,4α,5α-Trihydroxy-3β-(3,4-dihydroxy-trans-cinnamoyloxy)cyclohexane-1β-carboxylic acid
  • 1,4α,5α-Trihydroxy-3β-[(E)-3-(3,4-dihydroxyphenyl)propenoyloxy]cyclohexane-1β-carboxylic acid
  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
  • (-)-5-Caffeoyl quinic acid
  • trans-Chlorogenic acid
CAS:
202650-88-2
MF:
C16H18O9
MW:
354.31
Mol File:
202650-88-2.mol
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(-)-5-Caffeoyl quinic acid Chemical Properties

Boiling point:
665.0±55.0 °C(Predicted)
Density 
1.65±0.1 g/cm3(Predicted)
pka
3.90±0.50(Predicted)
InChIKey
CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES
[C@]1(O)(C(O)=O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1
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(-)-5-Caffeoyl quinic acid Usage And Synthesis

Definition

ChEBI: Chlorogenic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It is functionally related to a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.

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