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alpha-Eleostearic acid

PubChem CID: 5281115

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Compound Synonyms alpha-Eleostearic acid, 506-23-0, (9Z,11E,13E)-octadeca-9,11,13-trienoic acid, 9Z,11E,13E-octadecatrienoic acid, UNII-934U1Q8QHG, cis-eleostearic acid, 934U1Q8QHG, 9,11,13-Octadecatrienoic acid, (E,Z,E)-, EINECS 208-029-2, AI3-22367, (9E,11Z,13E)-9,11,13-Octadecatrienoic acid, (9Z,11E,13E)-Octadecatrienoic acid, alpha-ELA, (9Z,11E,13E)-9,11,13-Octadecatrienoic acid, cis-9, trans-11, trans-13-octadecatrienoic acid, 9(Z),11(E),13(E)-Octadecatrienoic acid, 9c,11t,13t-CLnA, c9,t11,t13-CLnA, c9,t11,t13-linolenic acid, 9c11t13t-18:3, 9cis,11trans,13trans-octadecatrienoic acid, (Z,E,E)-octadeca-9,11,13-trienoic acid, ALPHA-ELEOSTEARICACID, 9-cis,11-trans,13-trans-octadecatrienoic acid, Margarolic acid, elaeostearic acid, alpha-ESA, 9,11,13-CLN, (9Z,11E,13E)-9,11,13-Octadecatrienoic Acid, cis,trans,trans-9,11,13-Octadecatrienoic Acid, cis-Eleostearic Acid, alpha-eleostearinic acid, 9(E),11(Z),13(E)-Octadecatrienoic acid, SCHEMBL38279, .ALPHA.-ELEOSTEARIC ACID, CHEBI:10275, DTXSID00897457, CUXYLFPMQMFGPL-WPOADVJFSA-N, HMS3650A22, LMFA01030147, AKOS040755421, DA-68911, C08315, H27825, cis,trans,trans-octadeca-9,11,13-trienoic acid, octadeca-9-Cis,11-trans,13-trans-trienoic acid, SR-01000946262, 9,11,13-Octadecatrienoic acid, (9Z,11E,13E)-, Q2712733, SR-01000946262-1, CIS,TRANS,TRANS-9,11,13-OCTADECATRIENOIC ACID
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Unsaturated fatty acids
Deep Smiles CCCC/C=C/C=C/C=CCCCCCCCC=O)O
Heavy Atom Count 20.0
Classyfire Class Fatty acyls
Classyfire Subclass Lineolic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (9Z,11E,13E)-octadeca-9,11,13-trienoic acid
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C18H30O2
Prediction Swissadme 0.0
Inchi Key CUXYLFPMQMFGPL-WPOADVJFSA-N
Silicos It Class Soluble
Fcsp3 0.6111111111111112
Rotatable Bond Count 13.0
Synonyms alpha-eleostearic acid, eleostearic acid, alpha, α-elaeostearic acid, α-elecsteric acid, α-eleostearic acid
Esol Class Moderately soluble
Functional Groups C/C=CC=CC=CC, CC(=O)O
Compound Name alpha-Eleostearic acid
Prediction Hob Swissadme 0.0
Exact Mass 278.225
Formal Charge 0.0
Monoisotopic Mass 278.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 278.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Lipinski Rule Of 5 True
Esol -5.634953599999999
Inchi InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
Smiles CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 3.0
Egan Rule True
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Calus (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Aglaia Cordata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aleurites Fordii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aleurites Moluccana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aleurites Moluccanus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Alnus Cordata (Plant) Rel Props:Reference:
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  • 12. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Calamus Erectus (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Calamus Huegelianus (Plant) Rel Props:Reference:
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  • 18. Outgoing r'ship FOUND_IN to/from Calamus Travancoricus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Calamus Viminalis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Eucalyptus Cordata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788172361792
  • 27. Outgoing r'ship FOUND_IN to/from Macleaya Cordata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172361792
  • 30. Outgoing r'ship FOUND_IN to/from Momordica Cymbalaria (Plant) Rel Props:Reference:ISBN:9770972795006
  • 31. Outgoing r'ship FOUND_IN to/from Momordica Dioica (Plant) Rel Props:Reference:ISBN:9788172361792
  • 32. Outgoing r'ship FOUND_IN to/from Orymaria Cordata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:ISBN:9788172362461
  • 34. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Sida Cordata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Swertia Cordata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Trichosanthes Cucumerina (Plant) Rel Props:Reference:ISBN:9788172361792
  • 41. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
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