Chem
J-GLOBAL ID：201307025777820686   Nikkaji number：J3.178.018G

Deoxynivalenol 3-glucuronide

デオキシニバレノール3-グルクロニド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C21H28O12
Molecular formula furigana： C21-H28-O12
Molecular weight： 472.443
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
InChI key： GRFAWUZMBBQEMX-IJNZYEPRSA-N
SMILES： CC1=C[C@H]2O[C@@H]3[C@@H](C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
Systematic name  (3)：
  • 3α-(β-D-グルコピラヌロノシルオキシ)-7α,15-ジヒドロキシ-12,13-エポキシトリコテカ-9-エン-8-オン
  • (2S,3S,4S,5R,6R)-3,4,5-トリヒドロキシ-6-[(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-ヒドロキシ-2'-(ヒドロキシメチル)-1',5'-ジメチル-8'-オキサスピロ[オキシラン-2,12'-トリシクロ[7.2.1.02,7]ドデカン]-5'-エン-4'-オネオキシ]オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-oneoxy]oxane-2-carboxylic acid
Other name (3)：
  • 3α-(β-D-Glucopyranuronosyloxy)-7α,15-dihydroxy-12,13-epoxytrichotheca-9-ene-8-one
  • デオキシニバレノール3-グルクロニド
  • Deoxynivalenol 3-glucuronide
Thsaurus map：
Thesaurus Map

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