|
Menu

COCONUT Compound

Quinic acid

CNP0205647.1 · C7H12O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameQuinic acid
IUPAC Name(3~{R},5~{R})-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
COCONUT IDCNP0205647.1
InChIKeyAAWZDTNXLSGCEK-WYWMIBKRSA-N
InChIInChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
SMILESO=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1

Properties

Molecular FormulaC7H12O6
Molecular Weight192.17
Exact Mass192.06339
Log P (ALogP)-2.32
TPSA118.22
H-Bond Donors / Acceptors5 / 5
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.32
NP-likeness2.25

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Eucalyptus citriodora as “Eucalyptus citriodora” in COCONUT

References (6)

  1. 10.1021/AC991142I
  2. 10.1021/ac991142i
  3. 10.1021/np50052a004
  4. 10.1038/nature07762
  5. 10.1073/pnas.1114410109
  6. 10.1590/S0212-16112011000600015

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.