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(3R,6R,7E,9E,11E)-3-Hydroxy-13-Apo-Alpha-Caroten-13-One

PubChem CID: 11403096

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Compound Synonyms (3R,6R,7E,9E,11E)-3-hydroxy-13-apo-alpha-caroten-13-one, (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one, (3E,5E,7E)-8-((1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6-methylocta-3,5,7-trien-2-one, CHEMBL458038, SCHEMBL13668715
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 476.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C18H26O2
Prediction Swissadme 1.0
Inchi Key VFISUJDCZMSIKT-QNPHLTMISA-N
Fcsp3 0.5
Logs -3.349
Rotatable Bond Count 4.0
Logd 2.384
Compound Name (3R,6R,7E,9E,11E)-3-Hydroxy-13-Apo-Alpha-Caroten-13-One
Prediction Hob Swissadme 1.0
Exact Mass 274.193
Formal Charge 0.0
Monoisotopic Mass 274.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 274.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 3.0
Esol -3.5327047999999994
Inchi InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1
Smiles CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=O)C)/C)(C)C)O
Nring 1.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Canarium Album (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Chenopodium Ambrosioides (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Chenopodium Botrys (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Chenopodium Championii (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Chenopodium Foliolosum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Chenopodium Formosanum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Chenopodium Hybridum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chenopodium Murale (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Chenopodium Quinoa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Chenopodiuum Album (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Galium Album (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Lablab Semen (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Lamium Album (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Linum Album (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ocimum Album (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Papaver Album (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Santalum Album (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Veratrum Album (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:
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