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CHEBI:175666 - 8-Pentanoylneosolaniol

ChEBI IDCHEBI:175666
ChEBI Name8-Pentanoylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O9
Net Charge0
Average Mass466.527
Monoisotopic Mass466.22028
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)CCCC)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](OC(C)=O)[C@@H](O)[C@@]([H])(O2)C12CO2
InChIInChI=1S/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22+,23+,24?/m0/s1
InChIKeyQXHICULSTMOREA-GOLADLMOSA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
8-Pentanoylneosolaniol (CHEBI:175666) 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] pentanoate
Manual XrefsDatabases
2338774ChemSpider
Registry NumbersSources
CAS:116163-74-7ChemIDplus