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(22E)-Ergosta-5,7,22-trien-3-ol

PubChem CID: 5319551

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Compound Synonyms (22E)-Ergosta-5,7,22-trien-3-ol, Ergosterol_86.3%, Ergosta-5,7,22-trien-3-ol, (3.beta.,22E)-, Spectrum5_000273, BSPBio_001713, SPECTRUM200743, CHEMBL1512075, SCHEMBL12713467, DNVPQKQSNYMLRS-BQYQJAHWSA-N, (3S,9S,10R,13R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, BBL009910, CCG-38407, STK801340, AKOS005612958, AKOS040749763, SDCCGMLS-0066378.P001, NCGC00095486-01, NCGC00095486-02, 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, AS-13762, LS-15249, SR-05000002640, SR-05000002640-1, 10,13-DI-ME-17-(1,4,5-TRI-ME-HEX-ENYL)-DODECAHYDRO-CYCLOPENTA(A)PHENANTHREN-3-OL
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Description Indicator of fungal contamination, especies in cereals. Occurs in yeast and fungi. The main fungal steroidand is also found in small amts. in higher plant prods., e.g. palm oil [DFC].
Isotope Atom Count 0.0
Molecular Complexity 712.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P25779, P10636, P00352, P16050, P11473, O94782, n.a.
Iupac Name 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Target Id NPT51, NPT94, NPT792
Xlogp 7.4
Molecular Formula C28H44O
Prediction Swissadme 0.0
Inchi Key DNVPQKQSNYMLRS-BQYQJAHWSA-N
Fcsp3 0.7857142857142857
Logs -6.828
Rotatable Bond Count 4.0
State Solid
Logd 5.828
Synonyms (22E)-Ergosta-5,7,22-trien-3-ol, (22E)-Ergosta-5,7,22-trien-3beta-ol, (24R)-Ergosta-5,7,22-trien-3b-ol, (3&beta, ,22E)-Ergosta-5,7,22-trien-3-ol, (3&beta, )-Ergosta-5,7,22- trien-3-ol, (3beta,22E)-Ergosta-5,7,22-trien-3-ol, (3beta,2e)-Ergosta-5,7,22-trien-3-ol, (3beta)-Ergosta-5,7,22-trien-3-ol, 24-Methylcholesta-5,7,22-trien-3b-ol, 24-Methylcholesta-5,7,22-trien-3beta-ol, 24a-Methyl-22E-dehydrocholesterol, 24alpha-Methyl-22E-dehydrocholestero, 24R-Methylcholesta-5,7,22E-trien-3b-ol, 24R-Methylcholesta-5,7,22E-trien-3beta-ol, 3beta-Hydroxy-5,7,22-ergostatriene, 5,7,22-Ergostatrien-3beta-ol, Ergosta-5,7,22-trien-3-ol, Ergosterin, Ergosterol, Ertron, Provitamin D2, Provitamine D2
Compound Name (22E)-Ergosta-5,7,22-trien-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 396.339
Formal Charge 0.0
Monoisotopic Mass 396.339
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 396.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -6.716185800000001
Inchi InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+
Smiles CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Archidendron Lucidum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Canarium Album (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Chenopodium Album (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Chenopodiuum Album (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Erythroxylon Lucidum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Galium Album (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lablab Semen (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lamium Album (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Leucojum Aestivum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ligusticum Lucidum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ligustrum Lucidum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Linum Album (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ocimum Album (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Onychium Lucidum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Papaver Album (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Santalum Album (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Stenostomum Lucidum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Thalictrum Lucidum (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Trachelospermum Lucidum (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Triticum Durum (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Triticum Estivum (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Triticum Sativum (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Triticum Vulgare (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Veratrum Album (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Viscum Angulatum (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Viscum Articulatum (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Viscum Cruciatum (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Viscum Monoicum (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Viscum Multinerve (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Viscum Nepalense (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Viscum Orientale (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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