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Deoxynivalenol 15-Glucuronide

CAT: 1299-RM-D050901-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D050901-01Size:10 mg
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CAS Number
1372859-16-9
Synonyms
(2S,3S,4S,5R,6R) -6- (((2R,2'S,3R,5R,5aR,6S,9aR) -3,6-dihydroxy-5,8-dimethyl-7-oxo-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxiran]-5a-yl) methoxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C21H28O12
Molecular Weight
472.44
Target Alternative Name
Deoxynivalenol
Product Name Synonym
(2S,3S,4S,5R,6R) -6- (((2R,2'S,3R,5R,5aR,6S,9aR) -3,6-dihydroxy-5,8-dimethyl-7-oxo-2,3,4,5,5a,6,7,9a-octahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxiran]-5a-yl) methoxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

Deoxynivalenol 15-glucuronide
CAS Number1372859-16-9
PubChem CID102202102
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(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]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H28O12
Molecular Weight472.4
XLogP-2.6
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity906
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C21H28O12/c1-7-3-9-20(15(27)10(7)23,19(2)4-8(22)16(32-9)21(19)6-31-21)5-30-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
InChIKey
GWMAFZPFSLUKMN-IJNZYEPRSA-N
Chemical Structure
2D Structure
2D structure of Deoxynivalenol 15-glucuronide
CAS: 1372859-16-9
CID: 102202102
Formula: C21H28O12
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
XLogP3-2.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass472.15807632
Monoisotopic Mass472.15807632
Topological Polar Surface Area196 Ų
Heavy Atom Count33
Formal Charge0
Complexity906
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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AR-N01672-01Deoxynivalenol 15-Glucuronide
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TRC-A173515-0.5MG15-Acetyl Deoxynivalenol (~90%)
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