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Chemical structure of 3-Acetyldeoxy Nivalenol

GC40358

3-Acetyldeoxy Nivalenol

Also known as [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

3-Acetyldeoxy Nivalenol is a trichothecene mycotoxin commonly found in cereals and other foods infected with molds, most commonly Fusarium

ChemicalCAS50722-38-8MW338.4FormulaC17H22O7
CAS number
50722-38-8
Molecular weight
338.4
Formula
C17H22O7
Solubility
DMF： 30 mg/ml,DMSO： 25 mg/ml,Ethanol： 30 mg/ml,PBS (pH 7·2)： 10 mg/ml
InChIKey
ADFIQZBYNGPCGY-UHFFFAOYSA-N
Catalogue number
GC40358
Brand
GLPBIO
Computed properties PubChem CID 104759 · XLogP -0.1 · TPSA 106 Ų · H-bond donors 2
XLogP
-0.1
TPSA
106 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
3
Heavy atoms
24

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

Computed descriptors from PubChem (CID 104759), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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