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CHEBI:169236 - 4-Deacetylneosolaniol

ChEBI IDCHEBI:169236
ChEBI Name4-Deacetylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H24O7
Net Charge0
Average Mass340.372
Monoisotopic Mass340.15220
SMILES[H][C@@]12C=C(C)[C@@H](O)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1
InChIKeyFCLYQYOJLQDQNA-BNWDXEGFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
4-Deacetylneosolaniol (CHEBI:169236) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Manual XrefsDatabases
137649ChemSpider
Registry NumbersSources
CAS:74833-39-9ChemIDplus