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8-butanoylneosolaniol

  • Formula: C23H32O9

  • Molecular weight: 452.50

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

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8-butanoylneosolaniol

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

  • Mycotoxin name: 8-butanoylneosolaniol

  • First synonym: 8-butanoylneosolaniol

  • Synonyms: 8-Butanoylneosolaniol,UNII-I2RCY0K6FQ,I2RCY0K6FQ,98813-18-4,Neosolaniol 8-butyrate,CHEMBL356196,CHEBI:168626,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-butanoate, (3alpha,4beta,8alpha)-,[(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] butanoate

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Structure

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

  • Isomeric smiles: CCCC(=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/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1

  • Inchikey: QAZLVSRKBUTUHB-MXINJKJASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H32O9

  • Molecular weight: 452.50

  • Monoisotopic mass: 452.20463259

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