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CHEBI:203948 - 8-acetylneosolaniol

ChEBI IDCHEBI:203948
ChEBI Name8-acetylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O9
Net Charge0
Average Mass424.446
Monoisotopic Mass424.17333
SMILESCC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[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-/m0/s1
InChIKeyBIQPSTSCCIEMEI-HXZSLLSJSA-N
Species of MetaboliteComponentSourceComments
Albifimbria verrucaria (ncbitaxon:1859699) - PubMed (659717)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
8-acetylneosolaniol (CHEBI:203948) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S,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
Manual XrefsDatabases
20087455ChemSpider