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COCONUT Compound

CNP0242263.2

CNP0242263.2 · C18H30O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0242263.2
CAS506-23-0
InChIKeyCUXYLFPMQMFGPL-WPOADVJFSA-N
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
SMILESCCCC/C=C/C=C/C=C\CCCCCCCC(=O)O

Properties

Molecular FormulaC18H30O2
Molecular Weight278.44
Exact Mass278.22458
Log P (ALogP)5.66
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds13
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.35
NP-likeness1.27

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (12)

  1. 10.1002/LIPI.19920940206
  2. 10.1002/LIPI.19940960208
  3. 10.1006/abio.2001.5427
  4. 10.1007/BF00629959
  5. 10.1007/BF02663764
  6. 10.1016/0009-3084(67)90012-6
  7. 10.1021/JF00010A013
  8. 10.1039/JR9350001630
  9. 10.1104/PP.113.4.1343
  10. 10.1248/CPB.54.1213
  11. 10.3109/07435800903524161
  12. 10.3390/MOLECULES22101606

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.