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CHEBI:175768 - 8-Hexanoylneosolaniol

ChEBI IDCHEBI:175768
ChEBI Name8-Hexanoylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H36O9
Net Charge0
Average Mass480.554
Monoisotopic Mass480.23593
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)CCCCC)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](OC(C)=O)[C@@H](O)[C@@]([H])(O2)C12CO2
InChIInChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25?/m0/s1
InChIKeyNTQOBLPQKXJXCZ-BFAIXHJHSA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
8-Hexanoylneosolaniol (CHEBI:175768) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate
Manual XrefsDatabases
2338811ChemSpider
Registry NumbersSources
CAS:118143-01-4ChemIDplus