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Annocatalin

PubChem CID: 44566987

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Compound Synonyms annocatalin, (2S)-4-((2R)-2-hydroxy-12-((2S,5R)-5-((1R,10S,11S)-1,10,11-trihydroxytetradecyl)oxolan-2-yl)dodecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10S,11S)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one, CHEMBL458263, 422508-86-9
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 726.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id n.a.
Iupac Name (2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10S,11S)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Prediction Hob 0.0
Xlogp 8.4
Molecular Formula C35H64O7
Prediction Swissadme 0.0
Inchi Key VMVVAKUSEGPLKU-LRJCJXCVSA-N
Fcsp3 0.9142857142857144
Logs -5.01
Rotatable Bond Count 26.0
Logd 4.655
Compound Name Annocatalin
Prediction Hob Swissadme 0.0
Exact Mass 596.465
Formal Charge 0.0
Monoisotopic Mass 596.465
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 596.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -7.129318000000004
Inchi InChI=1S/C35H64O7/c1-3-18-31(37)32(38)21-16-12-8-9-13-17-22-33(39)34-24-23-30(42-34)20-15-11-7-5-4-6-10-14-19-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+/m0/s1
Smiles CCC[C@@H]([C@H](CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amberboa Muricata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Bullata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Annona Spinescens (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Banisteriopsis Muricata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Bassia Muricata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Digera Muricata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ipomoea Muricata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Oxytropis Muricata (Plant) Rel Props:Reference:
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