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CHEBI:177646 - 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

ChEBI IDCHEBI:177646
ChEBI Name3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O7
Net Charge0
Average Mass382.453
Monoisotopic Mass382.19915
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)CC(C)C)C[C@]1(CO)[C@@]1(C)[C@H](O)[C@@H](O)[C@@]([H])(O2)C12CO2
InChIInChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20?/m0/s1
InChIKeyDDAUKBBLCGQHIP-VFVREVADSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate (CHEBI:177646) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Manual XrefsDatabases
2299199ChemSpider