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COCONUT Compound

gluconic acid

CNP0198480.3 · C6H12O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namegluconic acid
IUPAC Name(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanoic acid
COCONUT IDCNP0198480.3
CAS526-95-4, 133-42-6, 157663-13-3, 124423-64-9, 19222-41-4
InChIKeyRGHNJXZEOKUKBD-SQOUGZDYSA-N
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Properties

Molecular FormulaC6H12O7
Molecular Weight196.16
Exact Mass196.05830
Log P (ALogP)-3.49
TPSA138.45
H-Bond Donors / Acceptors6 / 6
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.27
NP-likeness1.63

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassMonosaccharides
Chemical SuperclassOrganic acids and derivatives
Chemical ClassHydroxy acids and derivatives
Chemical SubclassMedium-chain hydroxy acids and derivatives

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (22)

  1. 10.1002/ELPS.201300646
  2. 10.1007/S11306-016-1051-4
  3. 10.1016/J.FITOTE.2005.08.020
  4. 10.1016/J.PHYTOCHEM.2005.12.011
  5. 10.1016/J.PHYTOCHEM.2007.07.001
  6. 10.1016/J.PHYTOCHEM.2009.09.018
  7. 10.1016/J.PHYTOCHEM.2016.12.003
  8. 10.1016/J.PLAPHY.2015.04.008
  9. 10.1016/J.PLAPHY.2018.04.029
  10. 10.1021/AC2001109
  11. 10.1021/NP50008A001
  12. 10.1038/NBT.2488
  13. 10.1080/00380768.2014.945390
  14. 10.1094/MPMI-05-13-0138-R
  15. 10.1094/MPMI-19-0998
  16. 10.1111/J.1365-313X.2004.02187.X
  17. 10.1128/JB.172.11.6308-6315.1990
  18. 10.1139/B92-156
  19. 10.1371/JOURNAL.PONE.0206641
  20. 10.1371/journal.pone.0073076
  21. 10.3389/FMOLB.2018.00096
  22. 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.