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Pribolab® Nivalenol

CAT: 1448-MSS1019-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1448-MSS1019-01Size:1 mg
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CAS Number
23282-20-4

Chemical Information

Nivalenol

nivalenol has been reported in Fusarium graminearum, Fusarium culmorum, and Fusarium tricinctum with data available.

CAS Number23282-20-4
PubChem CID5284433
IUPAC Name(1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Molecular FormulaC15H20O7
Molecular Weight312.31
XLogP-1.7
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity588
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI
InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
InChIKey
UKOTXHQERFPCBU-XBXCNEFVSA-N
Chemical Structure
2D Structure
2D structure of Nivalenol
CAS: 23282-20-4
CID: 5284433
Formula: C15H20O7
MW: 312.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.31
XLogP3-1.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass312.12090297
Monoisotopic Mass312.12090297
Topological Polar Surface Area120 Ų
Heavy Atom Count22
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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