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COCONUT Compound

CNP0238363.1

CNP0238363.1 · C5H8O2 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0238363.1
CAS80-59-1
InChIKeyUIERETOOQGIECD-ONEGZZNKSA-N
InChIInChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
SMILESC/C=C(\C)C(=O)O

Properties

Molecular FormulaC5H8O2
Molecular Weight100.12
Exact Mass100.05243
Log P (ALogP)1.04
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness2.34

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT

References (13)

  1. 10.1002/HLCA.19720550603
  2. 10.1007/S10600-011-9810-Y
  3. 10.1007/S11418-007-0221-0
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1016/J.PHYTOCHEM.2005.04.005
  6. 10.1016/S0031-9422(00)97156-5
  7. 10.1016/S0031-9422(97)00990-4
  8. 10.1016/s0031-9422(97)00990-4
  9. 10.1021/JF071110T
  10. 10.1021/JF60197A010
  11. 10.1021/JF60199A018
  12. 10.1080/10412905.1994.9698401
  13. 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.