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Shearinine k

  • Formula: C37H47NO4

  • Molecular weight: 569.80

  • Smiles: CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2CC4C3(C5(CCC67C(=CC(=O)C(O6)C(O7)(C)C)C5(CC4)O)C)C)C

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Shearinine k

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Shearinine k

  • First synonym: Shearinine k

  • Synonyms: Shearinine K,21,22-diisopentenylpaspalinine,CHEMBL226488

Identifiers / External links

Structure

  • Smiles: CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2CC4C3(C5(CCC67C(=CC(=O)C(O6)C(O7)(C)C)C5(CC4)O)C)C)C

  • Isomeric smiles: CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@]67C(=CC(=O)[C@H](O6)C(O7)(C)C)[C@@]5(CC4)O)C)C)C

  • Inchi: InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1

  • Inchikey: SEXKBUMMQJIMIE-TYFNKVGFSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H47NO4

  • Molecular weight: 569.80

  • Monoisotopic mass: 569.35050898

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