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Fukaneketoester A

PubChem CID: 11322356

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Compound Synonyms FUKANEKETOESTER A, CHEMBL469921, butyl 2-(2,4-dihydroxyphenyl)-2-oxoacetate, Butyl 2-(2,4-dihydroxyphenyl)-2-oxoacetic acid
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 276.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name butyl 2-(2,4-dihydroxyphenyl)-2-oxoacetate
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C12H14O5
Prediction Swissadme 1.0
Inchi Key OZPJJHQMIOVIKX-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Logs -2.615
Rotatable Bond Count 6.0
Logd 2.399
Compound Name Fukaneketoester A
Prediction Hob Swissadme 1.0
Exact Mass 238.084
Formal Charge 0.0
Monoisotopic Mass 238.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 238.24
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.9147582705882353
Inchi InChI=1S/C12H14O5/c1-2-3-6-17-12(16)11(15)9-5-4-8(13)7-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3
Smiles CCCCOC(=O)C(=O)C1=C(C=C(C=C1)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ferula Alliacea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ferula Arrigonii (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ferula Asafoetida (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ferula Assafoetida (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Borealis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ferula Foetida (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Ferula Galbaniflua (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ferula Gummosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ferula Jaeschkeana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ferula Kuhistanica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ferula Moschata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ferula Narther (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ferula Narthex (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ferula Oopoda (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ferula Ovina (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ferula Persica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ferula Polyantha (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ferula Transiliensis (Plant) Rel Props:Reference:
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