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COCONUT Compound

685-73-4

CNP0253201.1 · C6H10O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name685-73-4
IUPAC Name(2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid
COCONUT IDCNP0253201.1
CAS14982-50-4, 34150-36-2
InChIKeyIAJILQKETJEXLJ-RSJOWCBRSA-N
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O

Properties

Molecular FormulaC6H10O7
Molecular Weight194.14
Exact Mass194.04265
Log P (ALogP)-3.29
TPSA135.29
H-Bond Donors / Acceptors5 / 6
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.29
NP-likeness1.93

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassMonosaccharides
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbohydrates and carbohydrate conjugates

Reported in GR-MAPs Plants

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

References (12)

  1. 10.1007/BF01165188
  2. 10.1016/0378-8741(90)90067-4
  3. 10.1016/J.INDCROP.2013.08.051
  4. 10.1016/j.indcrop.2013.08.051
  5. 10.1016/j.phytochem.2010.04.021
  6. 10.1021/JF60197A017
  7. 10.1021/NP50008A001
  8. 10.1104/PP.104.053793
  9. 10.1248/BPB.31.1860
  10. 10.1263/JBB.105.655
  11. 10.1590/S0212-16112011000600015
  12. 10.3389/FMOLB.2018.00096

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.