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CHEBI:180728 - 8-Propanoylneosolaniol

ChEBI IDCHEBI:180728
ChEBI Name8-Propanoylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O9
Net Charge0
Average Mass438.473
Monoisotopic Mass438.18898
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)CC)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](OC(C)=O)[C@@H](O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
InChIKeyZSGWJLBSFZRJAT-MLXHEQMXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
8-Propanoylneosolaniol (CHEBI:180728) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] propanoate
Manual XrefsDatabases
159277ChemSpider
HMDB0038562HMDB
Registry NumbersSources
CAS:111112-47-1ChemIDplus