DEOXYNIVALENOL 3-GLUCURONIDE

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII I0I7J8KVP2
EPA CompTox DTXSID90891843

Structure

InChI Key GRFAWUZMBBQEMX-IJNZYEPRSA-N
Smiles CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO
InChI
InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28O12
Molecular Weight 472.16
AlogP -2.92
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 195.74
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 1000000-13-4
NORMAN SUSDAT
FDA SRS I0I7J8KVP2
PubChem 102202100
CONTENTS