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COCONUT Compound

63180-02-9

CNP0204399.1 · C45H74O10 · View on COCONUT ↗

2D Structure

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Identifiers

Name63180-02-9
IUPAC Name[(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
COCONUT IDCNP0204399.1
CAS63180-02-9
InChIKeyQUZHZFAQJATMCA-QAZQWDDOSA-N
InChIInChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

Properties

Molecular FormulaC45H74O10
Molecular Weight775.08
Exact Mass774.52820
Log P (ALogP)8.44
TPSA151.98
H-Bond Donors / Acceptors4 / 10
Rotatable Bonds33
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.03
NP-likeness1.18

Classification

NP PathwayFatty acids
NP SuperclassGlycerolipids
NP ClassGlycosyldiacylglycerols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassGlycerolipids
Chemical SubclassGlycosylglycerols

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (10)

  1. 10.1002/1522-2675(20000705)83:7<1454::AID-HLCA1454>3.0.CO;2-7
  2. 10.1016/J.PHYTOCHEM.2009.03.021
  3. 10.1016/S0031-9422(00)80262-9
  4. 10.1021/JF001192K
  5. 10.1021/JF048836Z
  6. 10.1021/JF071331Z
  7. 10.1021/NP0300636
  8. 10.1021/np0300636
  9. 10.1248/CPB.38.3497
  10. 10.1248/CPB.39.2277

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.