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Phaselic acid

PubChem CID: 5281786

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Compound Synonyms phaselic acid, JM4XGQ54UF, Phaseolic acid, 53755-04-7, (+)-(E)-Caffeoyl-L-malic acid, UNII-JM4XGQ54UF, (2S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid, Butanedioic acid, ((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(E))-, Butanedioic acid, (((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (2S)-, Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (2S)-, C10483, AC1NQZ2Z, 2-O-caffeoyl-l-malic acid, CHEBI:8043, SCHEMBL19894753, DTXSID501137493, Q27107654, (2S)-2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]butanedioic acid
Prediction Swissadme 0.0
Topological Polar Surface Area 141.0
Hydrogen Bond Donor Count 4.0
Inchi Key PMKQSEYPLQIEAY-YWNRKNDBSA-N
Fcsp3 0.1538461538461538
Rotatable Bond Count 7.0
Heavy Atom Count 21.0
Compound Name Phaselic acid
Prediction Hob Swissadme 0.0
Exact Mass 296.053
Formal Charge 0.0
Monoisotopic Mass 296.053
Isotope Atom Count 0.0
Molecular Complexity 430.0
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 296.23
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 1.0
Iupac Name (2S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -1.816660771428571
Inchi InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1
Smiles C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)O)O
Xlogp 0.6
Defined Bond Stereocenter Count 1.0
Molecular Formula C13H12O8

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  • 3. Outgoing r'ship FOUND_IN to/from Clinopodium Vulgare (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Echium Vulgare (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Leucanthemum Vulgare (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ligustrum Vulgare (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Marrubium Alysson (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Marrubium Anisodon (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Marrubium Cylleneum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Marrubium Globosum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Marrubium Parviflorum (Plant) Rel Props:Reference:
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  • 15. Outgoing r'ship FOUND_IN to/from Marrubium Supinum (Plant) Rel Props:Reference:
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  • 17. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Momordica Dioica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Olea Dioica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Phytolacca Dioica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Sorghum Vulgare (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Trichosanthes Dioica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Tripolium Vulgare (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Triticum Vulgare (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Urtica Ardens (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Urtica Cannabina (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Source_db:npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Urtica Hyperborea (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Urtica Magellanica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Urtica Parviflora (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Urtica Pilulifera (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Urtica Urens (Plant) Rel Props:Reference:
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