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8-propanoylneosolaniol

  • Formula: C22H30O9

  • Molecular weight: 438.50

  • Smiles: CCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C

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8-propanoylneosolaniol

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

  • Mycotoxin name: 8-propanoylneosolaniol

  • First synonym: 8-propanoylneosolaniol

  • Synonyms: 8-Propanoylneosolaniol,8-propionylneosolaniol,111112-47-1,Neosolaniol 8-propionate,CHEMBL422681,DTXSID90912002,CHEBI:180728,4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl propanoate,[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] propanoate,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-propanoate, (3alpha,4beta,8alpha)-

Identifiers / External links

Structure

  • Smiles: CCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C

  • Isomeric smiles: CCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C

  • Inchi: InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1

  • Inchikey: ZSGWJLBSFZRJAT-MLXHEQMXSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C22H30O9

  • Molecular weight: 438.50

  • Monoisotopic mass: 438.18898253

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