EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:146195 - 3-acetyldeoxynivalenol

ChEBI IDCHEBI:146195
ChEBI Name3-acetyldeoxynivalenol
Stars
DefinitionA trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-3. A skin and eye irritant, along with its 15-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants.
Last Modified8 October 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC17H22O7
Net Charge0
Average Mass338.356
Monoisotopic Mass338.13655
SMILES[H][C@@]12C=C(C)C(=O)[C@@H](O)[C@]1(CO)[C@@]1(C)C[C@@H](OC(C)=O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
InChIKeyADFIQZBYNGPCGY-HTJQZXIKSA-N
Roles Classification
Biological Roles:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
mycotoxin  Poisonous substance produced by fungi.
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
3-acetyldeoxynivalenol (CHEBI:146195) has functional parent deoxynivalenol (CHEBI:10022)
3-acetyldeoxynivalenol (CHEBI:146195) has role epitope (CHEBI:53000)
3-acetyldeoxynivalenol (CHEBI:146195) has role mycotoxin (CHEBI:25442)
3-acetyldeoxynivalenol (CHEBI:146195) is a trichothecene (CHEBI:55517)
IUPAC Name 
7α,15-dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3α-yl acetate
Synonyms  Source
3-(acetyloxy)-12,13-epoxy-7α,15α-dihydroxytrichothec-9-en-8-oneChEBI
3-acetyl donChemIDplus
3-acetyl-DONChEBI
3-acetyl-deoxynivalenolChEBI
(3α,7α)-3-(acetyloxy)-12,13-epoxy-7,15-dihydroxytrichothec-9-en-8-oneChEBI
15-ADONChEBI
Manual XrefsDatabases
FDB014986FooDB
CPD-18419MetaCyc
HMDB0036137HMDB
Registry NumbersSources
CAS:50722-38-8ChemIDplus
Citations