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CHEBI:175609 - 8-Isobutanoylneosolaniol

ChEBI IDCHEBI:175609
ChEBI Name8-Isobutanoylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O9
Net Charge0
Average Mass452.500
Monoisotopic Mass452.20463
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)C(C)C)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](OC(C)=O)[C@@H](O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1
InChIKeyCZZOBJORBLRBLT-DSCHAYMESA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
8-Isobutanoylneosolaniol (CHEBI:175609) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate
Manual XrefsDatabases
HMDB0038561HMDB
30777271ChemSpider
Registry NumbersSources
CAS:111112-48-2ChemIDplus