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COCONUT Compound

6-phosphogluconic acid

CNP0360081.1 · C6H13O10P · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name6-phosphogluconic acid
IUPAC Name(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid
COCONUT IDCNP0360081.1
CAS921-62-0
InChIKeyBIRSGZKFKXLSJQ-SQOUGZDYSA-N
InChIInChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

Properties

Molecular FormulaC6H13O10P
Molecular Weight276.13
Exact Mass276.02463
Log P (ALogP)-3.38
TPSA184.98
H-Bond Donors / Acceptors7 / 7
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.23
NP-likeness1.61

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP Class
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
Oryza sativa as “Oryza sativa” in COCONUT

References (11)

  1. 10.1006/ABIO.2001.5183
  2. 10.1007/S11306-012-0464-Y
  3. 10.1007/S11306-016-1051-4
  4. 10.1016/J.YMBEN.2010.04.003
  5. 10.1038/NBT.2488
  6. 10.1046/J.1365-313X.2003.01889.X
  7. 10.1074/JBC.M605449200
  8. 10.1111/J.1365-313X.2004.02187.X
  9. 10.1128/JB.100.3.1296-1301.1969
  10. 10.3389/FMOLB.2018.00096
  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.