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CHEBI:181908 - (3alpha)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate

ChEBI IDCHEBI:181908
ChEBI Name(3alpha)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O9
Net Charge0
Average Mass424.446
Monoisotopic Mass424.17333
SMILES[H][C@@]12C=C(C)C(OC(C)=O)C[C@]1(COC(C)=O)[C@@]1(C)C(OC(C)=O)[C@@H](O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14?,15-,16-,17?,18-,19-,20-,21+/m1/s1
InChIKeyBIQPSTSCCIEMEI-FKNPFLQKSA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
(3alpha)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,8,15-triyl triacetate (CHEBI:181908) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,7R,9R,10R,12S)-4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
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