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[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] (12Z,15Z)-octadeca-9,12,15-trienoate

PubChem CID: 6325551

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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1790.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] (12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob 0.0
Xlogp 17.7
Molecular Formula C58H84O3
Prediction Swissadme 0.0
Inchi Key QDCQOKGGYSYLJF-HRGDZSMQSA-N
Fcsp3 0.5
Logs -3.695
Rotatable Bond Count 25.0
Logd 6.792
Compound Name [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] (12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob Swissadme 0.0
Exact Mass 828.642
Formal Charge 0.0
Monoisotopic Mass 828.642
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 829.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 12.0
Esol -14.470103399999998
Inchi InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3/b14-13-,17-16-,20-19?,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
Smiles CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C
Nring 2.0
Defined Bond Stereocenter Count 11.0

  • 1. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients
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