EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168626 - 8-Butanoylneosolaniol

ChEBI IDCHEBI:168626
ChEBI Name8-Butanoylneosolaniol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O9
Net Charge0
Average Mass452.500
Monoisotopic Mass452.20463
SMILES[H][C@@]12C=C(C)[C@@H](OC(=O)CCC)C[C@]1(COC(C)=O)[C@@]1(C)[C@H](OC(C)=O)[C@@H](O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1
InChIKeyQAZLVSRKBUTUHB-MXINJKJASA-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)
8-Butanoylneosolaniol (CHEBI:168626) 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] butanoate
Manual XrefsDatabases
23224543ChemSpider
HMDB0038560HMDB
Registry NumbersSources
CAS:98813-18-4ChemIDplus