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3-Deacetylcalonectrin

  • Formula: C19H26O6

  • Molecular weight: 350.40

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

  • Type: Trichothecene

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3-Deacetylcalonectrin

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

Names

  • Mycotoxin name: 3-Deacetylcalonectrin

  • First synonym: None

  • Synonyms: Calonectrin,3-Deacetylcalonectrin,UNII-97078WY46Z,97078WY46Z,Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 15-acetate, (3alpha)-,DTXSID50192080,38818-68-7,38818-51-8,(3-alpha)-12,13-Epoxytrichothec-9-ene-3,15-diol diacetate,((1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-2-yl)methyl acetate,[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate,BRN 4205185,DTXCID60114571,CHEBI:157610,Trichothec-9-ene-3,15-diol, 12,13-epoxy-, diacetate, (3-alpha)-,Q42403340

Identifiers / External links

Structure

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

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

  • Inchi: InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m1/s1

  • Inchikey: IGDIDZAQDRAJRB-UPGMHYFXSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C19H26O6

  • Molecular weight: 350.40

  • Monoisotopic mass: 350.17293854

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