Chem
J-GLOBAL ID：200907057180153340   Nikkaji number：J835.380H

Glucobarbarin

グルコバルバリン
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： C15H20KNO10S2
Molecular formula furigana： C15-H20-K-N-O10-S2
Molecular weight： 477.540
InChI： InChI=1S/C15H21NO10S2.K/c17-7-10-11(19)12(20)13(21)15(25-10)27-14(16-26-28(22,23)24)9(18)6-8-4-2-1-3-5-8;/h1-5,9-13,15,17-21H,6-7H2,(H,22,23,24);/q;+1/p-1/t9-,10+,11+,12-,13+,15-;/m0./s1
InChI key： NJQBRTZPNVNGQX-SNCSNZSGSA-M
SMILES： OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O[K])[C@@H](O)Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 1-チオ-β-D-グルコピラノース1-[(2S)-N-(ポタシオオキシスルホニルオキシ)-2-ヒドロキシ-3-フェニルプロパンイミダート]
  • (2S,3R,4S,5S,6R)-2-{[(2S)-2-ヒドロキシ-3-フェニル-1-({[(ポタッシオオキシ)スルホニル]オキシ}イミノ)プロピル]スルファニル}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2S)-2-hydroxy-3-phenyl-1-({[(potassiooxy)sulfonyl]oxy}imino)propyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (4)：
  • グルコバルバリン
  • 1-Thio-β-D-glucopyranose 1-[(2S)-N-(potassiooxysulfonyloxy)-2-hydroxy-3-phenylpropanimidate]
  • Glucobarbarin
  • 2(R)-Hydroxy-2-phenylethyl glucosinolate
CAS registry number： 21087-78-5
KEGG COMPOUND： C17274
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