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15-Acetyldeoxynivalenol

CAT: 0543-A190-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0543-A190-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88337-96-6
Applications
Microbiology.
Purity
>95% by HPLC
Molecular Formula
C17H22O7
Molecular Weight
338.35
Shipping Conditions
Ambient
Storage Conditions
-20°C

Chemical Information

15-Acetyldeoxynivalenol

15-acetyldeoxynivalenol is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as a mycotoxin and an epitope. It is functionally related to a deoxynivalenol.

CAS Number88337-96-6
PubChem CID10382483
IUPAC Name[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Molecular FormulaC17H22O7
Molecular Weight338.4
XLogP-0.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity657
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C
InChI
InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
InChIKey
IDGRYIRJIFKTAN-HTJQZXIKSA-N
Chemical Structure
2D Structure
2D structure of 15-Acetyldeoxynivalenol
CAS: 88337-96-6
CID: 10382483
Formula: C17H22O7
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass338.13655304
Monoisotopic Mass338.13655304
Topological Polar Surface Area106 Ų
Heavy Atom Count24
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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