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4-deacetylneosolaniol

  • Formula: C17H24O7

  • Molecular weight: 340.40

  • Smiles: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C

  • Type: Trichothecene

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4-deacetylneosolaniol

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

  • Mycotoxin name: 4-deacetylneosolaniol

  • First synonym: 4-deacetylneosolaniol

  • Synonyms: 4-Deacetylneosolaniol,74833-39-9,4-Desacetylneosolaniol,TMR 1,15-Acetyl-3-alpha,4-beta,8-alpha-trihydroxy-12,13-epoxytrichothec-9-ene,TMR-1,CHEMBL486002,DTXSID30996346,CHEBI:169236,ZINC5767515,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3-alpha,4-beta,8-alpha)-,NCGC00380760-01,3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate,[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate,NCGC00380760-01_C17H24O7_(3beta,4alpha,8alpha)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate

Identifiers / External links

Structure

  • Smiles: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C

  • Isomeric smiles: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C

  • Inchi: InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1

  • Inchikey: FCLYQYOJLQDQNA-BNWDXEGFSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C17H24O7

  • Molecular weight: 340.40

  • Monoisotopic mass: 340.1522031

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