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(2S,3S,4S)-3-(carboxymethyl)-4-[(Z)-1-[(2R,3S,4R)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]pyrrolidine-2-carboxylic acid

PubChem CID: 163066887

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Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 544.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2S,3S,4S)-3-(carboxymethyl)-4-[(Z)-1-[(2R,3S,4R)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]pyrrolidine-2-carboxylic acid
Prediction Hob 1.0
Xlogp -2.6
Molecular Formula C15H21NO7
Prediction Swissadme 0.0
Inchi Key QAPZTOGRKYULRD-FGVLGEFLSA-N
Fcsp3 0.6666666666666666
Logs -1.66
Rotatable Bond Count 5.0
Logd 0.01
Compound Name (2S,3S,4S)-3-(carboxymethyl)-4-[(Z)-1-[(2R,3S,4R)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]pyrrolidine-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 327.132
Formal Charge 0.0
Monoisotopic Mass 327.132
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 327.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol 0.06703539999999947
Inchi InChI=1S/C15H21NO7/c1-6(3-10-13(19)7(2)15(22)23-10)9-5-16-12(14(20)21)8(9)4-11(17)18/h3,7-10,12-13,16,19H,4-5H2,1-2H3,(H,17,18)(H,20,21)/b6-3-/t7-,8+,9-,10-,12+,13+/m1/s1
Smiles C[C@@H]1[C@@H]([C@H](OC1=O)/C=C(/C)\[C@H]2CN[C@@H]([C@H]2CC(=O)O)C(=O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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