trans-1-O-Caffeoylquinic acid

CAS Registry Number®

928005-87-2
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CAS Name

trans-1-O-Caffeoylquinic acid

Molecular Formula

C16H18O9

Molecular Mass

354.31

Cite this Page

trans-1-O-Caffeoylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=928005-87-2 (retrieved 2024-05-10) (CAS RN: 928005-87-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey=GWTUHAXUUFROTF-JUHZACGLSA-N

SMILES

O(C(/C=C/C1=CC(O)=C(O)C=C1)=O)[C@@]2(C(O)=O)C[C@@H](O)[C@@H](O)[C@H](O)C2

Canonical SMILES

O=C(O)C1(OC(=O)C=CC2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C1

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 1-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)-
  • (1α,3R,4α,5R)-1-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxycyclohexanecarboxylic acid
  • trans-1-O-Caffeoylquinic acid
  • NPLC 0528
  • 1-trans-O-Caffeoylquinic acid

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