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Shearinine a

  • Formula: C37H45NO5

  • Molecular weight: 583.80

  • Smiles: CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC89C(=CC(=O)C(O8)C(O9)(C)C)C7(CC6)O)C)C)C(O1)(C)C)C

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Shearinine a

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

Names

  • Mycotoxin name: Shearinine a

  • First synonym: Shearinine a

  • Synonyms: shearinine A,Shearinine A_120147,CHEMBL225677,163136-24-1

Identifiers / External links

Structure

  • Smiles: CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC89C(=CC(=O)C(O8)C(O9)(C)C)C7(CC6)O)C)C)C(O1)(C)C)C

  • Isomeric smiles: C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=C8C(=C7)C[C@H]9C8=CC(OC9(C)C)(C)C)C)O

  • Inchi: InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-18,20,25,30,38,40H,9-12,14-15H2,1-8H3/t20-,25-,30-,34+,35+,36+,37-/m0/s1

  • Inchikey: YAGQIZPAJNEIKG-JHMFTDMYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H45NO5

  • Molecular weight: 583.80

  • Monoisotopic mass: 583.32977354

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