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Isodomoic acid A

PubChem CID: 6442601

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Compound Synonyms Isodomoic acid A, 101899-44-9, (2S,3S,4S)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic Acid, (3S,4S)-4-[(2Z,5E)-6-Carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)-L-proline, 3-Pyrrolidineacetic acid, 2-carboxy-4-((1Z,4E)-5-carboxy-1-methyl-1,4-hexadienyl)-, (2S,3S,4S)-, DDAJBUQQWFXHDM-UUYKTWPLSA-, DTXSID60880087, CHEBI:176782, NS00075605, C20027, InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1
Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 522.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2S,3S,4S)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
Prediction Hob 1.0
Xlogp -1.3
Molecular Formula C15H21NO6
Prediction Swissadme 1.0
Inchi Key DDAJBUQQWFXHDM-UUYKTWPLSA-N
Fcsp3 0.5333333333333333
Logs -1.679
Rotatable Bond Count 7.0
Logd 4.791
Compound Name Isodomoic acid A
Prediction Hob Swissadme 1.0
Exact Mass 311.137
Formal Charge 0.0
Monoisotopic Mass 311.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 311.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Esol -2.3541716
Inchi InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1
Smiles C/C(=C/C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 2.0

  • 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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