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(5S,6R)-beta-carotene 5,6-epoxide

PubChem CID: 9548874

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Compound Synonyms (5S,6R)-beta-carotene 5,6-epoxide, 5S,6R-epoxy-5,6-dihydro-beta,beta-carotene, CHEBI:35309, (5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene, (1R,6S)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane, (1R,6S)-2,2,6-trimethyl-1-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-7-oxabicyclo(4.1.0)heptane, LMPR01070292, Q27116450
Topological Polar Surface Area 12.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1260.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,6S)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane
Prediction Hob 0.0
Xlogp 12.7
Molecular Formula C40H56O
Prediction Swissadme 0.0
Inchi Key RVCRIPILOFSMFG-MLLMWRMGSA-N
Fcsp3 0.5
Logs -4.626
Rotatable Bond Count 10.0
Logd 5.075
Compound Name (5S,6R)-beta-carotene 5,6-epoxide
Prediction Hob Swissadme 0.0
Exact Mass 552.433
Formal Charge 0.0
Monoisotopic Mass 552.433
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 552.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 9.0
Esol -10.583699400000002
Inchi InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1
Smiles CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@@](O2)(CCCC3(C)C)C)/C)/C
Nring 3.0
Defined Bond Stereocenter Count 9.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients
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