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Shearinine d

  • Formula: C37H45NO6

  • Molecular weight: 599.80

  • Smiles: CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC89C7=CC(=O)C(O8)C(O9)(C)C)C)O)C)O)C(O1)(C)C)C

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Shearinine d

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

Names

  • Mycotoxin name: Shearinine d

  • First synonym: Shearinine d

  • Synonyms: SHEARININE D,Shearinine D_130028,CHEMBL226040

Identifiers / External links

Structure

  • Smiles: CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC89C7=CC(=O)C(O8)C(O9)(C)C)C)O)C)O)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=CC8=C(C=C7N6)C9=CC(OC([C@H]9[C@@H]8O)(C)C)(C)C)C)O

  • Inchi: InChI=1S/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-18,27-28,30,38,40-41H,9-13H2,1-8H3/t18-,27+,28+,30-,34+,35+,36+,37-/m0/s1

  • Inchikey: DFVYLDHDFLHIAA-UWMNKGBPSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H45NO6

  • Molecular weight: 599.80

  • Monoisotopic mass: 599.32468816

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