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Chemical structure of Deoxynivalenol-3-β-D-glucoside

GC71908

Deoxynivalenol-3-β-D-glucoside

Also known as 3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-10-[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

Deoxynivalenol-3-β-D-glucoside (DON-3-β-D-glucoside) is a plant metabolite of the Fusarium mycotoxin Deoxynivalenol

ChemicalCAS131180-21-7MW458.46FormulaC21H30O11
CAS number
131180-21-7
Molecular weight
458.46
Formula
C21H30O11
InChIKey
PUMXWMGECQIOGB-UHFFFAOYSA-N
Catalogue number
GC71908
Brand
GLPBIO
Computed properties PubChem CID 14806531 · XLogP -2.3 · TPSA 179 Ų · H-bond donors 6
XLogP
-2.3
TPSA
179 Ų
H-bond donors
6
H-bond acceptors
11
Rotatable bonds
4
Heavy atoms
32

SMILES CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC5C(C(C(C(O5)CO)O)O)O)C)CO

Computed descriptors from PubChem (CID 14806531), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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