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COCONUT Compound

50-99-7

CNP0324595.1 · C6H12O6 · View on COCONUT ↗

2D Structure

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Identifiers

Name50-99-7
IUPAC Name(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanal
COCONUT IDCNP0324595.1
CAS58367-01-4, 815-92-9, 28823-03-2, 8027-56-3, 50-99-7, 19030-38-7
InChIKeyGZCGUPFRVQAUEE-SLPGGIOYSA-N
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

Properties

Molecular FormulaC6H12O6
Molecular Weight180.16
Exact Mass180.06339
Log P (ALogP)-3.38
TPSA118.22
H-Bond Donors / Acceptors5 / 6
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.28
NP-likeness2.27

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassMonosaccharides
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Gloriosa superba as “Gloriosa superba” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (148)

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  2. 10.1002/JSFA.2740500106
  3. 10.1002/LIPI.19680701207
  4. 10.1002/LIPI.19840860106
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  6. 10.1006/FSTL.1996.0201
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  16. 10.1007/BF00575075
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  18. 10.1007/BF00630328
  19. 10.1007/BF00630423
  20. 10.1007/BF00633415
  21. 10.1007/BF00697055
  22. 10.1007/BF00713343
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  25. 10.1007/BF02254802
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  27. 10.1007/BF02975367
  28. 10.1007/BF02978826
  29. 10.1007/S11306-016-1134-2
  30. 10.1016/0008-6215(84)85339-2
  31. 10.1016/0021-9673(93)80301-N
  32. 10.1016/0031-9422(90)89044-A
  33. 10.1016/0031-9422(92)80139-6
  34. 10.1016/0031-9422(92)90044-Q
  35. 10.1016/0031-9422(94)00574-D
  36. 10.1016/0031-9422(94)00809-8
  37. 10.1016/0031-9422(94)00950-X
  38. 10.1016/0305-1978(82)90006-0
  39. 10.1016/0305-1978(96)00004-X
  40. 10.1016/0378-8741(90)90067-4

Showing 40 of 148. See all references on COCONUT.

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.