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Penisimplicin b

  • Formula: C28H38O8

  • Molecular weight: 502.60

  • Smiles: CC(=O)OC1CC2C(C(=O)CCC2(C3C1(C4C(=O)OC(C(=O)C4(C(=C)C3)C)(C)C(=O)OC)C)C)(C)C

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Penisimplicin b

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

  • Mycotoxin name: Penisimplicin b

  • First synonym: Penisimplicin b

  • Synonyms: Penisimplicin B

Identifiers / External links

Structure

  • Smiles: CC(=O)OC1CC2C(C(=O)CCC2(C3C1(C4C(=O)OC(C(=O)C4(C(=C)C3)C)(C)C(=O)OC)C)C)(C)C

  • Isomeric smiles: CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)O[C@@](C(=O)[C@]4(C(=C)C3)C)(C)C(=O)OC)C)C

  • Inchi: InChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3/t16-,17+,19-,20+,25-,26-,27-,28+/m0/s1

  • Inchikey: FGZLCLGKDVEDKX-WAGVZALHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C28H38O8

  • Molecular weight: 502.60

  • Monoisotopic mass: 502.25666817

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