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COCONUT Compound

quinolinic acid

CNP0106280.0 · C7H5NO4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namequinolinic acid
IUPAC Namepyridine-2,3-dicarboxylic acid
COCONUT IDCNP0106280.0
CAS89-00-9, 339155-13-4, 28605-84-7
InChIKeyGJAWHXHKYYXBSV-UHFFFAOYSA-N
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
SMILESO=C(O)C1=CC=CN=C1C(=O)O

Properties

Molecular FormulaC7H5NO4
Molecular Weight167.12
Exact Mass167.02186
Log P (ALogP)0.48
TPSA87.49
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness-0.57

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassPyridinecarboxylic acids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (11)

  1. 10.1007/S11306-016-1051-4
  2. 10.1016/J.PHYTOCHEM.2013.06.002
  3. 10.1038/MSB.2011.65
  4. 10.1038/NBT.2488
  5. 10.1073/PNAS.35.10.576
  6. 10.1073/pnas.35.10.576
  7. 10.1089/ind.2013.0013
  8. 10.1093/pcp/pcn183
  9. 10.1111/J.0013-9580.2004.65203.X
  10. 10.1128/JB.131.3.789-794.1977
  11. 10.3390/METABO4030599

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.