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COCONUT Compound

3615-41-6

CNP0379717.1 · C6H12O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3615-41-6
IUPAC Name(2~{R},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxyhexanal
COCONUT IDCNP0379717.1
CAS118214-04-3
InChIKeyPNNNRSAQSRJVSB-BXKVDMCESA-N
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O

Properties

Molecular FormulaC6H12O5
Molecular Weight164.16
Exact Mass164.06847
Log P (ALogP)-2.35
TPSA97.99
H-Bond Donors / Acceptors4 / 5
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.35
NP-likeness2.16

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassMonosaccharides
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (25)

  1. 10.1002/JSFA.2740500106
  2. 10.1007/BF00293829
  3. 10.1007/BF00597724
  4. 10.1007/BF01100201
  5. 10.1007/S10600-009-9427-6
  6. 10.1016/0008-6215(84)85339-2
  7. 10.1016/0378-8741(90)90067-4
  8. 10.1016/J.CARBPOL.2014.10.019
  9. 10.1016/S0031-9422(00)82811-3
  10. 10.1016/S0031-9422(96)00777-7
  11. 10.1021/JF60197A017
  12. 10.1021/NP50008A001
  13. 10.1021/NP50052A040
  14. 10.1039/JR9610004215
  15. 10.1055/S-0028-1099554
  16. 10.1099/MIC.0.2007/014035-0
  17. 10.1111/1365-3040.EP11572682
  18. 10.1248/BPB.31.1860
  19. 10.1248/CPB.34.726
  20. 10.1271/BBB.60.654
  21. 10.1590/1809-4392200331110
  22. 10.1590/S0103-50532006000200010
  23. 10.4268/CJCMM20100712
  24. 10.5586/ASBP.1979.002
  25. 10.5586/ASBP.1984.048

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.