Molecule ID: 442408

IUPAC Name: (1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

Description: The molecule is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol.

SMILES: CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1

SELFIES: [C][C][=C][C@H1][O][C@@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch1][S][C@@][Ring1][=Branch2][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Ring1][S][=O][C@@][Ring1][=C][C][O][Ring1][Ring1]

InChI: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 99.5 Ų
- LogP: -0.7