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Verrol

  • Formula: C21H30O6

  • Molecular weight: 378.50

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

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Verrol

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

Names

  • Mycotoxin name: Verrol

  • First synonym: None

  • Synonyms: Verrol,UNII-A8HAX7VGF3,A8HAX7VGF3,84412-91-9,Trichothec-9-ene-4,15-diol, 12,13-epoxy-, 15-((2E)-5-hydroxy-3-methyl-2-pentenoate), (4beta)-,[(1S,2R,7R,9R,11R,12S)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (E)-5-hydroxy-3-methylpent-2-enoate,TRICHOTHEC-9-ENE-4,15-DIOL, 12,13-EPOXY-, 15-((2E)-5-HYDROXY-3-METHYL-2-PENTENOATE), (4.BETA.)-,((1S,2R,7R,9R,11R,12S)-11-hydroxy-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-2-yl)methyl (E)-5-hydroxy-3-methylpent-2-enoate,CHEBI:224298,Q27273776

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Structure

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

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

  • Inchi: InChI=1S/C21H30O6/c1-13-4-6-20(11-25-18(24)9-14(2)5-7-22)16(8-13)27-17-10-15(23)19(20,3)21(17)12-26-21/h8-9,15-17,22-23H,4-7,10-12H2,1-3H3/b14-9+/t15-,16-,17-,19-,20-,21+/m1/s1

  • Inchikey: PZTXWUDHQJHJOJ-LJQLBOGDSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H30O6

  • Molecular weight: 378.50

  • Monoisotopic mass: 378.20423867

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