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CHEBI:168268 - Deoxynivalenol 3-glucoside

ChEBI IDCHEBI:168268
ChEBI NameDeoxynivalenol 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O11
Net Charge0
Average Mass458.460
Monoisotopic Mass458.17881
SMILES[H][C@@]12C=C(C)C(=O)[C@@H](O)[C@]1(CO)[C@@]1(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]([H])(O2)[C@@]12CO2
InChIInChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyPUMXWMGECQIOGB-SMSDQXDJSA-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)
Deoxynivalenol 3-glucoside (CHEBI:168268) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Manual XrefsDatabases
34991041ChemSpider
Registry NumbersSources
CAS:131180-21-7ChemIDplus