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COCONUT Compound

CNP0391404.1

CNP0391404.1 · C57H104O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0391404.1
CAS122-32-7
InChIKeyPHYFQTYBJUILEZ-IUPFWZBJSA-N
InChIInChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

Properties

Molecular FormulaC57H104O6
Molecular Weight885.45
Exact Mass884.78329
Log P (ALogP)18.10
TPSA78.90
H-Bond Donors / Acceptors0 / 6
Rotatable Bonds50
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.03
NP-likeness0.38

Classification

NP PathwayFatty acids
NP SuperclassGlycerolipids
NP ClassTriacylglycerols
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT

References (11)

  1. 10.1016/0031-9422(89)80277-8
  2. 10.1016/S0031-9422(97)00381-6
  3. 10.1039/C3MB25539E
  4. 10.1039/c3mb25539e
  5. 10.1055/S-2006-960012
  6. 10.1080/10826079608014032
  7. 10.1248/BPB.23.758
  8. 10.1248/CPB.33.1496
  9. 10.1248/CPB.54.1213
  10. 10.1271/NOGEIKAGAKU1924.61.221
  11. 10.3390/molecules19022684

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.