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4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid

PubChem CID: 44559942

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Compound Synonyms CHEMBL541729, BDBM50242355, (7E,11Z,14Z,17Z)-5-thiaeicosa-7,11,14,17-tetraenoic acid
Topological Polar Surface Area 62.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 368.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O62664, P79208
Iupac Name 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C19H30O2S
Prediction Swissadme 0.0
Inchi Key PFXIXAVMUKVROB-TWMAVKMASA-N
Fcsp3 0.5263157894736842
Logs -3.254
Rotatable Bond Count 14.0
Logd 3.281
Compound Name 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 322.197
Formal Charge 0.0
Monoisotopic Mass 322.197
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 322.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 4.0
Esol -4.1600868
Inchi InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,14-13+
Smiles CC/C=C\C/C=C\C/C=C\CC/C=C/CSCCCC(=O)O
Nring 0.0
Defined Bond Stereocenter Count 4.0

  • 1. Outgoing r'ship FOUND_IN to/from Alisma Plantago (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Astrantia Major (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Avagola Plantago (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Caesalpinia Major (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Damnacanthus Major (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Dischidia Major (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ephedra Major (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Imperata Cylindrica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Melianthus Major (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Afra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Plantago Alpina (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Amplexicaulis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Plantago Bellardi (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Cornuti (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Plantago Erosa (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Plantago Himalaica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Plantago Hostifolia (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Plantago Media (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Plantago Pua (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Plantago Uniflora (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vinca Major (Plant) Rel Props:Reference:
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