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Pribolab® Deoxynivalenol

CAT: 1448-MSS1011-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
51481-10-8

Chemical Information

Deoxynivalenol

Deoxynivalenol is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a primary alcohol, a secondary alpha-hydroxy ketone, a triol, a cyclic ketone, an enone and a trichothecene.

CAS Number51481-10-8
PubChem CID40024
IUPAC Name(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Molecular FormulaC15H20O6
Molecular Weight296.31
XLogP-0.7
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity558
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
InChI
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
InChIKey
LINOMUASTDIRTM-QGRHZQQGSA-N
Chemical Structure
2D Structure
2D structure of Deoxynivalenol
CAS: 51481-10-8
CID: 40024
Formula: C15H20O6
MW: 296.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.31
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass296.12598835
Monoisotopic Mass296.12598835
Topological Polar Surface Area99.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity558
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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