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(2R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

PubChem CID: 26176222

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Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 394.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Prediction Hob 1.0
Xlogp 1.0
Molecular Formula C13H12O7
Prediction Swissadme 0.0
Inchi Key QVPHNABUSKBIMG-QLCVYAKKSA-N
Fcsp3 0.1538461538461538
Logs -1.223
Rotatable Bond Count 7.0
Logd 3.958
Compound Name (2R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Prediction Hob Swissadme 0.0
Exact Mass 280.058
Formal Charge 0.0
Monoisotopic Mass 280.058
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 280.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -1.9485383999999992
Inchi InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)O[C@H](CC(=O)O)C(=O)O)O
Nring 1.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cathormion Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Solstitialis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chara Ceratophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cosmos Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cryptocarya Oblata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Caesia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Erythrina Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Australiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Inga Velutina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Lagochilus Leiacanthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Ocimum Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Phelline Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Piptostigma Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Rhododendron Ungerni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Solenopsis Punctaticeps (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Strychnos Tricalysioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Urochloa Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients
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